GENERAL INFO

Title: 000228009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15BrO2
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: -477.083403317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1111 0.5436 -2.0347 2.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6537 -82.2438 -77.0643 -3.3840 3.3944 -2.2961

JOB |

Energies

Energy Value Units
SCF Done: -477.083441695 Eh
Zero-point correction 0.216396 Eh
Thermal correction to Energy 0.230504 Eh
Thermal correction to Enthalpy 0.231448 Eh
Thermal correction to Gibbs Free Energy 0.174098 Eh
Sum of electronic and zero-point Energies -476.867046 Eh
Sum of electronic and thermal Energies -476.852938 Eh
Sum of electronic and thermal Enthalpies -476.851994 Eh
Sum of electronic and thermal Free Energies -476.909343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3177 0.8943 -1.7712 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4602 -78.1349 -79.7498 3.3199 -2.0648 -5.0436

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