GENERAL INFO

Title: 000105210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -605.883148310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1264 -1.9280 -0.0140 1.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0611 -98.4875 -101.6181 6.6083 0.0431 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -605.883128413 Eh
Zero-point correction 0.188320 Eh
Thermal correction to Energy 0.200845 Eh
Thermal correction to Enthalpy 0.201789 Eh
Thermal correction to Gibbs Free Energy 0.147986 Eh
Sum of electronic and zero-point Energies -605.694809 Eh
Sum of electronic and thermal Energies -605.682283 Eh
Sum of electronic and thermal Enthalpies -605.681339 Eh
Sum of electronic and thermal Free Energies -605.735142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6215 -1.8293 0.0148 1.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0575 -102.0690 -101.6182 1.5312 0.0374 0.0409

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