GENERAL INFO

Title: 000207292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2
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: -343.677208581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5418 3.0592 0.1744 3.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7779 -49.6291 -50.5560 0.2531 -2.3020 -0.6029

JOB |

Energies

Energy Value Units
SCF Done: -343.677205435 Eh
Zero-point correction 0.152370 Eh
Thermal correction to Energy 0.160869 Eh
Thermal correction to Enthalpy 0.161813 Eh
Thermal correction to Gibbs Free Energy 0.118584 Eh
Sum of electronic and zero-point Energies -343.524835 Eh
Sum of electronic and thermal Energies -343.516336 Eh
Sum of electronic and thermal Enthalpies -343.515392 Eh
Sum of electronic and thermal Free Energies -343.558622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0269 2.4918 0.6927 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0420 -49.4226 -50.7056 2.5877 -2.2160 -1.0866

Report data Creative Commons License
This HTML file Creative Commons License