GENERAL INFO

Title: 000013732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 N 1 O 2
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: -755.913354429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1711 -1.7356 0.8003 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3263 -116.3473 -117.0593 9.6938 -2.7614 1.1027

JOB |

Energies

Energy Value Units
SCF Done: -755.913341981 Eh
Zero-point correction 0.181514 Eh
Thermal correction to Energy 0.195649 Eh
Thermal correction to Enthalpy 0.196594 Eh
Thermal correction to Gibbs Free Energy 0.138372 Eh
Sum of electronic and zero-point Energies -755.731828 Eh
Sum of electronic and thermal Energies -755.717692 Eh
Sum of electronic and thermal Enthalpies -755.716748 Eh
Sum of electronic and thermal Free Energies -755.774970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 -2.1033 0.0118 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4371 -113.4919 -116.1648 -16.4291 0.0651 0.0180

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