GENERAL INFO

Title: 000223913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23BrO2
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: -634.083700200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0904 -0.4558 -0.3281 3.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4577 -108.1021 -101.3870 15.1462 2.1229 -1.7113

JOB |

Energies

Energy Value Units
SCF Done: -634.083603024 Eh
Zero-point correction 0.329134 Eh
Thermal correction to Energy 0.348363 Eh
Thermal correction to Enthalpy 0.349308 Eh
Thermal correction to Gibbs Free Energy 0.275682 Eh
Sum of electronic and zero-point Energies -633.754469 Eh
Sum of electronic and thermal Energies -633.735240 Eh
Sum of electronic and thermal Enthalpies -633.734295 Eh
Sum of electronic and thermal Free Energies -633.807921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0815 -0.5398 0.2803 3.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4705 -107.9864 -101.0694 -15.6559 0.8205 0.8515

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