GENERAL INFO

Title: 000144865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -397.294084996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0054 0.0006 3.7409 4.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9582 -58.2984 -67.4822 0.0003 -0.1563 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -397.294045048 Eh
Zero-point correction 0.142724 Eh
Thermal correction to Energy 0.150775 Eh
Thermal correction to Enthalpy 0.151720 Eh
Thermal correction to Gibbs Free Energy 0.109015 Eh
Sum of electronic and zero-point Energies -397.151321 Eh
Sum of electronic and thermal Energies -397.143270 Eh
Sum of electronic and thermal Enthalpies -397.142326 Eh
Sum of electronic and thermal Free Energies -397.185030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5000 0.0000 -4.0957 4.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0342 -58.2989 -68.0141 0.0001 3.4303 -0.0002

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