GENERAL INFO

Title: 000067094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Br 2 O 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: -951.225083589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8176 -2.8970 1.2635 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9910 -160.1062 -160.5580 -8.9304 -5.6743 3.1388

JOB |

Energies

Energy Value Units
SCF Done: -951.225111880 Eh
Zero-point correction 0.367710 Eh
Thermal correction to Energy 0.390947 Eh
Thermal correction to Enthalpy 0.391891 Eh
Thermal correction to Gibbs Free Energy 0.314999 Eh
Sum of electronic and zero-point Energies -950.857402 Eh
Sum of electronic and thermal Energies -950.834165 Eh
Sum of electronic and thermal Enthalpies -950.833221 Eh
Sum of electronic and thermal Free Energies -950.910113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8958 -2.8196 1.1978 4.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8525 -159.7084 -160.2396 -5.4210 -7.3405 3.1608

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