GENERAL INFO

Title: 000042452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 N 1 O 3
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: -870.207115067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8838 -4.2530 -0.5231 4.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0782 -134.2508 -119.2107 13.6491 2.8040 -3.4740

JOB |

Energies

Energy Value Units
SCF Done: -870.207039005 Eh
Zero-point correction 0.213060 Eh
Thermal correction to Energy 0.229548 Eh
Thermal correction to Enthalpy 0.230492 Eh
Thermal correction to Gibbs Free Energy 0.165984 Eh
Sum of electronic and zero-point Energies -869.993979 Eh
Sum of electronic and thermal Energies -869.977491 Eh
Sum of electronic and thermal Enthalpies -869.976547 Eh
Sum of electronic and thermal Free Energies -870.041055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4584 -4.1006 0.4566 4.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8975 -130.5378 -118.5102 18.3304 -1.5064 1.3263

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