GENERAL INFO

Title: 000173292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -873.986952064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2231 -1.6690 2.6134 3.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4923 -151.3951 -143.8689 -7.2768 13.6059 -6.1948

JOB |

Energies

Energy Value Units
SCF Done: -873.987036549 Eh
Zero-point correction 0.331438 Eh
Thermal correction to Energy 0.354651 Eh
Thermal correction to Enthalpy 0.355595 Eh
Thermal correction to Gibbs Free Energy 0.275257 Eh
Sum of electronic and zero-point Energies -873.655598 Eh
Sum of electronic and thermal Energies -873.632385 Eh
Sum of electronic and thermal Enthalpies -873.631441 Eh
Sum of electronic and thermal Free Energies -873.711780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4559 3.0008 -0.6719 3.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0619 -136.0379 -153.6243 9.4062 -3.3426 -4.9551

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