GENERAL INFO

Title: /vac-PBE_6-311g(d,p) IQ-Me_anion_D0_Min
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4151
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C29H23NO2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1322.97065748 Eh

Spin

S^2

S**2 before annihilation = 0.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4540 10.1598 1.0517 10.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7393 -249.6665 -190.2113 -3.9873 2.7085 -7.0528

JOB |

Energies

Energy Value Units
SCF Done: -1322.97065748 Eh
Zero-point correction 0.439101 Eh
Thermal correction to Energy 0.466273 Eh
Thermal correction to Enthalpy 0.467218 Eh
Thermal correction to Gibbs Free Energy 0.380434 Eh
Sum of electronic and zero-point Energies -1322.531557 Eh
Sum of electronic and thermal Energies -1322.504384 Eh
Sum of electronic and thermal Enthalpies -1322.503440 Eh
Sum of electronic and thermal Free Energies -1322.590223 Eh

Spin

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4540 10.1598 1.0517 10.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7395 -249.6666 -190.2112 -3.9873 2.7085 -7.0528

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