GENERAL INFO

Title: 000093171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Br 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -757.015144198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 3.6610 1.5462 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6914 -131.9614 -147.7059 -0.5063 -4.5642 -8.1407

JOB |

Energies

Energy Value Units
SCF Done: -757.015187327 Eh
Zero-point correction 0.245868 Eh
Thermal correction to Energy 0.262644 Eh
Thermal correction to Enthalpy 0.263588 Eh
Thermal correction to Gibbs Free Energy 0.198699 Eh
Sum of electronic and zero-point Energies -756.769319 Eh
Sum of electronic and thermal Energies -756.752544 Eh
Sum of electronic and thermal Enthalpies -756.751600 Eh
Sum of electronic and thermal Free Energies -756.816489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6692 3.8645 1.1769 4.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7499 -127.4824 -145.2739 -3.3308 -6.1068 -7.9649

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