GENERAL INFO

Title: 000153419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.373720244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9679 5.2440 1.2242 6.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0691 -81.4076 -79.8490 4.9836 0.9604 -0.5684

JOB |

Energies

Energy Value Units
SCF Done: -573.373701779 Eh
Zero-point correction 0.221994 Eh
Thermal correction to Energy 0.234287 Eh
Thermal correction to Enthalpy 0.235231 Eh
Thermal correction to Gibbs Free Energy 0.183992 Eh
Sum of electronic and zero-point Energies -573.151708 Eh
Sum of electronic and thermal Energies -573.139415 Eh
Sum of electronic and thermal Enthalpies -573.138471 Eh
Sum of electronic and thermal Free Energies -573.189710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9736 -5.3822 0.0003 6.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1101 -81.4752 -79.6834 5.9952 0.0049 0.0072

Report data Creative Commons License
This HTML file Creative Commons License