GENERAL INFO

Title: 000088393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -381.702658190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8678 -3.0844 0.8340 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4863 -55.9484 -54.6771 4.2211 -1.6525 0.7430

JOB |

Energies

Energy Value Units
SCF Done: -381.702657970 Eh
Zero-point correction 0.158518 Eh
Thermal correction to Energy 0.167202 Eh
Thermal correction to Enthalpy 0.168147 Eh
Thermal correction to Gibbs Free Energy 0.124142 Eh
Sum of electronic and zero-point Energies -381.544140 Eh
Sum of electronic and thermal Energies -381.535456 Eh
Sum of electronic and thermal Enthalpies -381.534511 Eh
Sum of electronic and thermal Free Energies -381.578516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6654 3.2518 -0.5914 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6311 -57.0276 -54.3941 4.6856 -0.1069 0.3456

Report data Creative Commons License
This HTML file Creative Commons License