GENERAL INFO

Title: 000185778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Br 4 O 1
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: -400.984606537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8567 0.2751 -2.6177 3.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1913 -113.2668 -112.7131 -0.3144 -2.9401 -0.6614

JOB |

Energies

Energy Value Units
SCF Done: -400.984605016 Eh
Zero-point correction 0.154702 Eh
Thermal correction to Energy 0.170794 Eh
Thermal correction to Enthalpy 0.171738 Eh
Thermal correction to Gibbs Free Energy 0.105545 Eh
Sum of electronic and zero-point Energies -400.829903 Eh
Sum of electronic and thermal Energies -400.813811 Eh
Sum of electronic and thermal Enthalpies -400.812867 Eh
Sum of electronic and thermal Free Energies -400.879060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7253 1.8213 2.9656 3.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8118 -109.2012 -113.7274 4.9865 -0.4766 0.6917

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