GENERAL INFO

Title: 000097511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 N 2
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: -622.863290759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1299 -0.8866 0.9277 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1930 -101.5243 -100.8772 3.7935 -2.9961 -7.4033

JOB |

Energies

Energy Value Units
SCF Done: -622.863302858 Eh
Zero-point correction 0.185549 Eh
Thermal correction to Energy 0.197864 Eh
Thermal correction to Enthalpy 0.198808 Eh
Thermal correction to Gibbs Free Energy 0.145068 Eh
Sum of electronic and zero-point Energies -622.677754 Eh
Sum of electronic and thermal Energies -622.665439 Eh
Sum of electronic and thermal Enthalpies -622.664495 Eh
Sum of electronic and thermal Free Energies -622.718235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3619 -1.0328 0.0063 1.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9804 -92.5759 -108.6222 -8.1692 -0.0082 -0.0191

Report data Creative Commons License
This HTML file Creative Commons License