GENERAL INFO

Title: 000021413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 1 N 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: -414.142635485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1411 1.8694 0.0000 2.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2749 -69.3971 -76.9480 1.1573 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -414.142722174 Eh
Zero-point correction 0.122828 Eh
Thermal correction to Energy 0.131187 Eh
Thermal correction to Enthalpy 0.132131 Eh
Thermal correction to Gibbs Free Energy 0.088178 Eh
Sum of electronic and zero-point Energies -414.019894 Eh
Sum of electronic and thermal Energies -414.011535 Eh
Sum of electronic and thermal Enthalpies -414.010591 Eh
Sum of electronic and thermal Free Energies -414.054544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9460 -2.0718 0.0000 2.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2750 -69.5395 -76.9487 -3.4204 0.0001 0.0000

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