GENERAL INFO

Title: 000266990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO2
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: -663.756105274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4603 2.3820 3.0399 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9829 -104.4836 -94.4947 -2.2768 -1.9320 -0.5740

JOB |

Energies

Energy Value Units
SCF Done: -663.756072090 Eh
Zero-point correction 0.180561 Eh
Thermal correction to Energy 0.194411 Eh
Thermal correction to Enthalpy 0.195356 Eh
Thermal correction to Gibbs Free Energy 0.137944 Eh
Sum of electronic and zero-point Energies -663.575511 Eh
Sum of electronic and thermal Energies -663.561661 Eh
Sum of electronic and thermal Enthalpies -663.560716 Eh
Sum of electronic and thermal Free Energies -663.618128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 -3.8776 -0.0181 3.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6689 -99.3285 -100.0563 -7.4483 -0.9826 -5.1630

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