GENERAL INFO

Title: 000085551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 Br 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: -458.516341929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -2.2748 -0.0665 2.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1991 -102.0236 -100.7066 -0.0180 0.0587 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -458.516357048 Eh
Zero-point correction 0.307614 Eh
Thermal correction to Energy 0.325444 Eh
Thermal correction to Enthalpy 0.326388 Eh
Thermal correction to Gibbs Free Energy 0.256300 Eh
Sum of electronic and zero-point Energies -458.208743 Eh
Sum of electronic and thermal Energies -458.190914 Eh
Sum of electronic and thermal Enthalpies -458.189969 Eh
Sum of electronic and thermal Free Energies -458.260057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.2758 -0.0043 2.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1993 -101.0852 -100.7050 -0.0025 -0.0143 -0.0083

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