GENERAL INFO

Title: 000018327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Br 1 N 5
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: -560.385638176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 -6.0558 -0.0006 6.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6554 -93.6061 -88.0796 0.2108 0.1030 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -560.385637615 Eh
Zero-point correction 0.197258 Eh
Thermal correction to Energy 0.210715 Eh
Thermal correction to Enthalpy 0.211660 Eh
Thermal correction to Gibbs Free Energy 0.153765 Eh
Sum of electronic and zero-point Energies -560.188379 Eh
Sum of electronic and thermal Energies -560.174922 Eh
Sum of electronic and thermal Enthalpies -560.173978 Eh
Sum of electronic and thermal Free Energies -560.231873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0560 0.0047 0.0004 6.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1882 -68.6537 -88.0795 0.0074 -0.0004 0.1118

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