GENERAL INFO

Title: 000113465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Br 4 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: -781.788229758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.1153 0.0120 0.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7088 -154.3480 -155.7694 0.1554 4.5872 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -781.788145739 Eh
Zero-point correction 0.227701 Eh
Thermal correction to Energy 0.249406 Eh
Thermal correction to Enthalpy 0.250350 Eh
Thermal correction to Gibbs Free Energy 0.173434 Eh
Sum of electronic and zero-point Energies -781.560445 Eh
Sum of electronic and thermal Energies -781.538740 Eh
Sum of electronic and thermal Enthalpies -781.537796 Eh
Sum of electronic and thermal Free Energies -781.614711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0041 0.1163 0.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2463 -155.2396 -154.2423 -3.4250 -0.0074 0.0027

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