GENERAL INFO

Title: 000130524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 2 O 4
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: -981.435905126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3604 -4.5039 0.9928 4.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5672 -150.7234 -154.1000 -0.4703 8.0438 -4.4146

JOB |

Energies

Energy Value Units
SCF Done: -981.435932993 Eh
Zero-point correction 0.245664 Eh
Thermal correction to Energy 0.267149 Eh
Thermal correction to Enthalpy 0.268093 Eh
Thermal correction to Gibbs Free Energy 0.191959 Eh
Sum of electronic and zero-point Energies -981.190269 Eh
Sum of electronic and thermal Energies -981.168784 Eh
Sum of electronic and thermal Enthalpies -981.167840 Eh
Sum of electronic and thermal Free Energies -981.243974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9213 4.0811 -1.6650 4.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0934 -146.7562 -157.2515 -1.0008 -7.8270 0.1743

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