GENERAL INFO

Title: 000278148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrN3
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: -525.899016815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0610 0.4676 -0.0012 3.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7194 -74.2892 -87.1741 4.1887 -0.0039 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -525.898974574 Eh
Zero-point correction 0.175362 Eh
Thermal correction to Energy 0.188310 Eh
Thermal correction to Enthalpy 0.189254 Eh
Thermal correction to Gibbs Free Energy 0.134791 Eh
Sum of electronic and zero-point Energies -525.723613 Eh
Sum of electronic and thermal Energies -525.710665 Eh
Sum of electronic and thermal Enthalpies -525.709721 Eh
Sum of electronic and thermal Free Energies -525.764183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6132 -1.6611 0.0012 3.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2416 -73.8584 -87.1731 1.3976 0.0027 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License