GENERAL INFO

Title: 000021642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 1
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: -323.415397234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4061 2.8993 1.1104 4.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2549 -61.9498 -57.8562 1.7260 1.6933 -0.9409

JOB |

Energies

Energy Value Units
SCF Done: -323.415389194 Eh
Zero-point correction 0.156044 Eh
Thermal correction to Energy 0.166411 Eh
Thermal correction to Enthalpy 0.167355 Eh
Thermal correction to Gibbs Free Energy 0.118817 Eh
Sum of electronic and zero-point Energies -323.259346 Eh
Sum of electronic and thermal Energies -323.248978 Eh
Sum of electronic and thermal Enthalpies -323.248034 Eh
Sum of electronic and thermal Free Energies -323.296572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2264 -3.2910 -0.0361 4.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9145 -62.7270 -57.5448 0.7741 -0.3379 0.7725

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