GENERAL INFO

Title: 000087654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -604.640953913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8287 1.7142 -0.1305 4.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8006 -92.5440 -99.9073 -6.7727 0.6796 -0.3553

JOB |

Energies

Energy Value Units
SCF Done: -604.641000759 Eh
Zero-point correction 0.165546 Eh
Thermal correction to Energy 0.177937 Eh
Thermal correction to Enthalpy 0.178881 Eh
Thermal correction to Gibbs Free Energy 0.123681 Eh
Sum of electronic and zero-point Energies -604.475455 Eh
Sum of electronic and thermal Energies -604.463063 Eh
Sum of electronic and thermal Enthalpies -604.462119 Eh
Sum of electronic and thermal Free Energies -604.517320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6973 -1.9868 0.0021 4.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1817 -92.0513 -99.9337 9.3660 0.0106 0.0468

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