GENERAL INFO

Title: /vac-PBE_6-311g(d,p) IQ-Me_S0_Min
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4152
Program: Gaussian 16 ES64L-G16RevA.03
Author: Blancafort, Lluís
Formula: C29H23NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1322.89103709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4220 8.6041 0.7279 8.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8977 -194.8366 -178.5139 -1.6295 3.9562 -5.8223

JOB |

Energies

Energy Value Units
SCF Done: -1322.89103709 Eh
Zero-point correction 0.441330 Eh
Thermal correction to Energy 0.468798 Eh
Thermal correction to Enthalpy 0.469743 Eh
Thermal correction to Gibbs Free Energy 0.381878 Eh
Sum of electronic and zero-point Energies -1322.449707 Eh
Sum of electronic and thermal Energies -1322.422239 Eh
Sum of electronic and thermal Enthalpies -1322.421294 Eh
Sum of electronic and thermal Free Energies -1322.509159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4220 8.6041 0.7279 8.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8977 -194.8365 -178.5140 -1.6296 3.9562 -5.8223

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