GENERAL INFO

Title: 000297365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15BrO2
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: -591.205603043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2232 -1.9820 0.2327 2.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2646 -89.2641 -96.1034 3.6285 -11.4038 0.3856

JOB |

Energies

Energy Value Units
SCF Done: -591.205578161 Eh
Zero-point correction 0.232167 Eh
Thermal correction to Energy 0.248916 Eh
Thermal correction to Enthalpy 0.249860 Eh
Thermal correction to Gibbs Free Energy 0.187605 Eh
Sum of electronic and zero-point Energies -590.973412 Eh
Sum of electronic and thermal Energies -590.956662 Eh
Sum of electronic and thermal Enthalpies -590.955718 Eh
Sum of electronic and thermal Free Energies -591.017973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1044 1.0104 0.1731 2.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8326 -83.6200 -96.1374 2.8120 9.6130 5.6446

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