GENERAL INFO

Title: 000213112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O
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: -535.372018428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8955 -1.6015 -0.2951 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9408 -72.3451 -71.6238 9.2661 1.8634 1.0631

JOB |

Energies

Energy Value Units
SCF Done: -535.372030851 Eh
Zero-point correction 0.222174 Eh
Thermal correction to Energy 0.232495 Eh
Thermal correction to Enthalpy 0.233439 Eh
Thermal correction to Gibbs Free Energy 0.186501 Eh
Sum of electronic and zero-point Energies -535.149856 Eh
Sum of electronic and thermal Energies -535.139536 Eh
Sum of electronic and thermal Enthalpies -535.138592 Eh
Sum of electronic and thermal Free Energies -535.185530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8312 -1.6434 -0.2507 1.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2397 -73.1264 -71.6447 9.0008 1.7728 1.0732

Report data Creative Commons License
This HTML file Creative Commons License