GENERAL INFO

Title: 000187872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 1
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -134.296060933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1162 -0.3039 0.7625 4.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4135 -25.1583 -23.7087 0.1032 -1.5747 1.5682

JOB |

Energies

Energy Value Units
SCF Done: -134.296052935 Eh
Zero-point correction 0.073559 Eh
Thermal correction to Energy 0.077786 Eh
Thermal correction to Enthalpy 0.078730 Eh
Thermal correction to Gibbs Free Energy 0.048323 Eh
Sum of electronic and zero-point Energies -134.222493 Eh
Sum of electronic and thermal Energies -134.218267 Eh
Sum of electronic and thermal Enthalpies -134.217323 Eh
Sum of electronic and thermal Free Energies -134.247730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3912 0.2540 1.0664 4.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8553 -24.7799 -24.2423 0.0194 2.0556 -1.7198

Report data Creative Commons License
This HTML file Creative Commons License