GENERAL INFO

Title: 000293670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22BrNO
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: -613.018692019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9192 -0.9697 0.7847 4.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0815 -104.2048 -102.3011 6.6857 11.9396 -0.3152

JOB |

Energies

Energy Value Units
SCF Done: -613.018614755 Eh
Zero-point correction 0.319575 Eh
Thermal correction to Energy 0.337882 Eh
Thermal correction to Enthalpy 0.338826 Eh
Thermal correction to Gibbs Free Energy 0.268902 Eh
Sum of electronic and zero-point Energies -612.699040 Eh
Sum of electronic and thermal Energies -612.680733 Eh
Sum of electronic and thermal Enthalpies -612.679788 Eh
Sum of electronic and thermal Free Energies -612.749712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9319 0.9944 -0.6836 4.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2791 -103.7762 -100.8829 -8.8113 -8.4363 0.6831

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