GENERAL INFO

Title: 000154241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 1 N 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: -836.516533557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7480 -4.4677 1.7360 7.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3899 -128.4852 -137.9583 8.0582 -3.5918 -4.0995

JOB |

Energies

Energy Value Units
SCF Done: -836.516538002 Eh
Zero-point correction 0.263980 Eh
Thermal correction to Energy 0.283574 Eh
Thermal correction to Enthalpy 0.284518 Eh
Thermal correction to Gibbs Free Energy 0.212224 Eh
Sum of electronic and zero-point Energies -836.252558 Eh
Sum of electronic and thermal Energies -836.232964 Eh
Sum of electronic and thermal Enthalpies -836.232020 Eh
Sum of electronic and thermal Free Energies -836.304314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6605 -4.8957 -0.0143 7.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5715 -128.3733 -139.5039 14.1035 0.0013 -0.1167

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