GENERAL INFO

Title: 000001577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -660.341508622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9737 1.8422 -0.0389 9.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6650 -68.0868 -104.2069 0.9730 -0.1792 0.0367

JOB |

Energies

Energy Value Units
SCF Done: -660.341517737 Eh
Zero-point correction 0.196617 Eh
Thermal correction to Energy 0.210089 Eh
Thermal correction to Enthalpy 0.211033 Eh
Thermal correction to Gibbs Free Energy 0.155585 Eh
Sum of electronic and zero-point Energies -660.144901 Eh
Sum of electronic and thermal Energies -660.131429 Eh
Sum of electronic and thermal Enthalpies -660.130485 Eh
Sum of electronic and thermal Free Energies -660.185933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2349 2.3003 0.0535 11.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7480 -66.0948 -104.2072 -0.3899 -0.2680 -0.0275

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