GENERAL INFO

Title: 000269442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13BrO2
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: -513.945094708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0246 1.3302 -2.0382 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6908 -80.7197 -85.0276 -9.7969 -5.4440 -1.3153

JOB |

Energies

Energy Value Units
SCF Done: -513.945094716 Eh
Zero-point correction 0.204630 Eh
Thermal correction to Energy 0.216557 Eh
Thermal correction to Enthalpy 0.217501 Eh
Thermal correction to Gibbs Free Energy 0.164218 Eh
Sum of electronic and zero-point Energies -513.740464 Eh
Sum of electronic and thermal Energies -513.728538 Eh
Sum of electronic and thermal Enthalpies -513.727594 Eh
Sum of electronic and thermal Free Energies -513.780877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0990 1.3412 -1.9921 2.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3636 -76.3928 -83.6237 -6.8235 -7.8687 0.0840

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