GENERAL INFO

Title: 000178474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 N 4
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: -656.100506546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3185 -3.3236 -0.0005 4.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6925 -104.6396 -103.5108 15.5591 -0.0021 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -656.100533026 Eh
Zero-point correction 0.181390 Eh
Thermal correction to Energy 0.194484 Eh
Thermal correction to Enthalpy 0.195428 Eh
Thermal correction to Gibbs Free Energy 0.140277 Eh
Sum of electronic and zero-point Energies -655.919143 Eh
Sum of electronic and thermal Energies -655.906049 Eh
Sum of electronic and thermal Enthalpies -655.905105 Eh
Sum of electronic and thermal Free Energies -655.960256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6544 3.6991 0.0005 4.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5126 -95.7923 -103.5107 -16.8288 0.0031 -0.0005

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