GENERAL INFO

Title: 000078084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 8 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: -1019.12512740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7412 -183.8400 -169.4184 -11.8462 -0.0007 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1019.12511424 Eh
Zero-point correction 0.227955 Eh
Thermal correction to Energy 0.246632 Eh
Thermal correction to Enthalpy 0.247576 Eh
Thermal correction to Gibbs Free Energy 0.179845 Eh
Sum of electronic and zero-point Energies -1018.897159 Eh
Sum of electronic and thermal Energies -1018.878482 Eh
Sum of electronic and thermal Enthalpies -1018.877538 Eh
Sum of electronic and thermal Free Energies -1018.945269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7660 -168.8302 -169.4171 -24.9398 -0.0011 -0.0010

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