GENERAL INFO

Title: D7h_t_C7Br7-_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3728
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7Br7
Calculation type: Geometry optimization Minimum
Method(s): UBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 3

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -18285.6835400 Eh

Spin

S^2

S**2 before annihilation = 2.0093

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 0.0000 0.0000 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2704 -208.3302 -176.1083 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -18285.6835400 Eh
Zero-point correction 0.033618 Eh
Thermal correction to Energy 0.048005 Eh
Thermal correction to Enthalpy 0.048949 Eh
Thermal correction to Gibbs Free Energy -0.012091 Eh
Sum of electronic and zero-point Energies -18285.649922 Eh
Sum of electronic and thermal Energies -18285.635535 Eh
Sum of electronic and thermal Enthalpies -18285.634591 Eh
Sum of electronic and thermal Free Energies -18285.695631 Eh

Spin

S^2

S**2 before annihilation = 2.0093

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 0.0000 0.0000 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2703 -208.3302 -176.1083 -0.0000 0.0000 0.0000

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