GENERAL INFO

Title: 000014284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9428
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: -381.711539104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5446 -0.0010 0.0001 5.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8307 -46.2931 -57.6812 -0.0040 -0.0034 -0.5495

JOB |

Energies

Energy Value Units
SCF Done: -381.711540541 Eh
Zero-point correction 0.158525 Eh
Thermal correction to Energy 0.167290 Eh
Thermal correction to Enthalpy 0.168234 Eh
Thermal correction to Gibbs Free Energy 0.124865 Eh
Sum of electronic and zero-point Energies -381.553015 Eh
Sum of electronic and thermal Energies -381.544250 Eh
Sum of electronic and thermal Enthalpies -381.543306 Eh
Sum of electronic and thermal Free Energies -381.586675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5448 0.0000 0.0009 5.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5519 -46.2665 -57.7077 -0.0001 -0.0026 -0.0052

Report data Creative Commons License
This HTML file Creative Commons License