GENERAL INFO

Title: 000090290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -477.087592958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1989 -3.3063 -0.0806 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4520 -81.8681 -74.8268 6.2384 0.2558 0.0417

JOB |

Energies

Energy Value Units
SCF Done: -477.087548766 Eh
Zero-point correction 0.215063 Eh
Thermal correction to Energy 0.229445 Eh
Thermal correction to Enthalpy 0.230389 Eh
Thermal correction to Gibbs Free Energy 0.172848 Eh
Sum of electronic and zero-point Energies -476.872485 Eh
Sum of electronic and thermal Energies -476.858103 Eh
Sum of electronic and thermal Enthalpies -476.857159 Eh
Sum of electronic and thermal Free Energies -476.914701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5893 2.8778 0.0025 4.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2302 -79.4469 -74.8281 -3.8830 -0.0814 0.2417

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