GENERAL INFO

Title: 000163961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -475.876908595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2589 2.1417 1.4994 2.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3388 -81.7576 -79.5690 -0.0818 5.3091 0.8880

JOB |

Energies

Energy Value Units
SCF Done: -475.876911062 Eh
Zero-point correction 0.194688 Eh
Thermal correction to Energy 0.208223 Eh
Thermal correction to Enthalpy 0.209168 Eh
Thermal correction to Gibbs Free Energy 0.151501 Eh
Sum of electronic and zero-point Energies -475.682223 Eh
Sum of electronic and thermal Energies -475.668688 Eh
Sum of electronic and thermal Enthalpies -475.667743 Eh
Sum of electronic and thermal Free Energies -475.725410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1668 -2.2342 -1.4380 2.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8318 -79.0577 -79.7214 0.4516 -5.6171 1.6116

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