GENERAL INFO

Title: 000175799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106960
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: -380.493056459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2756 3.2065 0.4230 3.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6170 -51.4783 -55.6961 4.3870 0.4908 0.4549

JOB |

Energies

Energy Value Units
SCF Done: -380.493049233 Eh
Zero-point correction 0.134428 Eh
Thermal correction to Energy 0.142581 Eh
Thermal correction to Enthalpy 0.143526 Eh
Thermal correction to Gibbs Free Energy 0.101192 Eh
Sum of electronic and zero-point Energies -380.358621 Eh
Sum of electronic and thermal Energies -380.350468 Eh
Sum of electronic and thermal Enthalpies -380.349524 Eh
Sum of electronic and thermal Free Energies -380.391857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2119 3.2585 -0.0015 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1929 -51.7488 -55.7431 3.8434 -0.0068 0.0008

Report data Creative Commons License
This HTML file Creative Commons License