GENERAL INFO

Title: 000243404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO2
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: -629.301740704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7029 0.3392 1.3745 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9363 -85.8493 -99.6773 2.3822 4.1927 0.2430

JOB |

Energies

Energy Value Units
SCF Done: -629.301701622 Eh
Zero-point correction 0.241779 Eh
Thermal correction to Energy 0.256726 Eh
Thermal correction to Enthalpy 0.257670 Eh
Thermal correction to Gibbs Free Energy 0.195633 Eh
Sum of electronic and zero-point Energies -629.059923 Eh
Sum of electronic and thermal Energies -629.044976 Eh
Sum of electronic and thermal Enthalpies -629.044031 Eh
Sum of electronic and thermal Free Energies -629.106068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6996 0.1506 -1.4138 3.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1010 -86.1390 -99.2698 -1.5534 3.1077 -2.0958

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