GENERAL INFO

Title: 000133575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Br 1 O 2
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: -631.686519571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5669 -1.3573 1.7337 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4596 -102.9312 -106.0819 3.5592 -5.4664 -1.6687

JOB |

Energies

Energy Value Units
SCF Done: -631.686464382 Eh
Zero-point correction 0.286855 Eh
Thermal correction to Energy 0.302080 Eh
Thermal correction to Enthalpy 0.303024 Eh
Thermal correction to Gibbs Free Energy 0.243777 Eh
Sum of electronic and zero-point Energies -631.399609 Eh
Sum of electronic and thermal Energies -631.384384 Eh
Sum of electronic and thermal Enthalpies -631.383440 Eh
Sum of electronic and thermal Free Energies -631.442687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0543 -0.1845 -1.7463 2.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4095 -103.8919 -100.5096 -1.4652 4.4728 -5.4524

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