GENERAL INFO

Title: 000092184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60195
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: -477.085531502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7095 1.0071 1.3404 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1945 -74.3298 -81.5074 -7.3995 -1.2092 1.2690

JOB |

Energies

Energy Value Units
SCF Done: -477.085484874 Eh
Zero-point correction 0.217773 Eh
Thermal correction to Energy 0.231888 Eh
Thermal correction to Enthalpy 0.232832 Eh
Thermal correction to Gibbs Free Energy 0.173191 Eh
Sum of electronic and zero-point Energies -476.867712 Eh
Sum of electronic and thermal Energies -476.853597 Eh
Sum of electronic and thermal Enthalpies -476.852653 Eh
Sum of electronic and thermal Free Energies -476.912294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7619 0.7027 -1.4612 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8959 -72.4843 -81.4576 5.2686 -0.3962 -2.1622

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