GENERAL INFO

Title: 000248961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2
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: -305.582750424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2607 -0.7860 -0.9486 4.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3026 -42.5542 -42.2018 4.6145 -1.0000 1.6993

JOB |

Energies

Energy Value Units
SCF Done: -305.582759273 Eh
Zero-point correction 0.145279 Eh
Thermal correction to Energy 0.153949 Eh
Thermal correction to Enthalpy 0.154893 Eh
Thermal correction to Gibbs Free Energy 0.111576 Eh
Sum of electronic and zero-point Energies -305.437480 Eh
Sum of electronic and thermal Energies -305.428810 Eh
Sum of electronic and thermal Enthalpies -305.427866 Eh
Sum of electronic and thermal Free Energies -305.471183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2523 0.9157 0.8663 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0045 -42.6176 -42.4144 -5.1834 1.1072 1.7548

Report data Creative Commons License
This HTML file Creative Commons License