GENERAL INFO

Title: 000151408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -413.157389724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0270 -0.4175 -0.0100 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7104 -69.3336 -68.2318 12.0260 -0.1028 -0.0695

JOB |

Energies

Energy Value Units
SCF Done: -413.157357841 Eh
Zero-point correction 0.113689 Eh
Thermal correction to Energy 0.122820 Eh
Thermal correction to Enthalpy 0.123764 Eh
Thermal correction to Gibbs Free Energy 0.076715 Eh
Sum of electronic and zero-point Energies -413.043669 Eh
Sum of electronic and thermal Energies -413.034538 Eh
Sum of electronic and thermal Enthalpies -413.033594 Eh
Sum of electronic and thermal Free Energies -413.080643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9900 -0.6299 -0.0088 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7188 -71.1074 -68.2330 11.5338 -0.0473 -0.0577

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