GENERAL INFO

Title: 000091812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -380.512559962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1975 1.3859 0.0559 5.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6516 -45.2950 -55.4449 -3.2094 0.1584 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -380.512560294 Eh
Zero-point correction 0.134386 Eh
Thermal correction to Energy 0.143400 Eh
Thermal correction to Enthalpy 0.144344 Eh
Thermal correction to Gibbs Free Energy 0.100323 Eh
Sum of electronic and zero-point Energies -380.378174 Eh
Sum of electronic and thermal Energies -380.369160 Eh
Sum of electronic and thermal Enthalpies -380.368216 Eh
Sum of electronic and thermal Free Energies -380.412237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2219 -1.2918 0.0118 5.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8769 -45.6303 -55.4427 -2.9401 -0.0338 0.0039

Report data Creative Commons License
This HTML file Creative Commons License