GENERAL INFO

Title: 000212350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2
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: -306.770905412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 0.7937 1.0926 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1173 -42.1472 -43.4333 3.7653 1.8924 -0.7843

JOB |

Energies

Energy Value Units
SCF Done: -306.770885367 Eh
Zero-point correction 0.171046 Eh
Thermal correction to Energy 0.177953 Eh
Thermal correction to Enthalpy 0.178897 Eh
Thermal correction to Gibbs Free Energy 0.140132 Eh
Sum of electronic and zero-point Energies -306.599840 Eh
Sum of electronic and thermal Energies -306.592933 Eh
Sum of electronic and thermal Enthalpies -306.591989 Eh
Sum of electronic and thermal Free Energies -306.630753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2753 0.5365 1.2548 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1130 -41.4479 -43.9608 2.7135 2.6972 -0.4749

Report data Creative Commons License
This HTML file Creative Commons License