GENERAL INFO

Title: 000295282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O
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: -707.275511911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9878 0.0192 -3.6461 5.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8685 -99.9879 -103.9381 -3.4459 -11.4435 -3.1000

JOB |

Energies

Energy Value Units
SCF Done: -707.275541692 Eh
Zero-point correction 0.296098 Eh
Thermal correction to Energy 0.313710 Eh
Thermal correction to Enthalpy 0.314654 Eh
Thermal correction to Gibbs Free Energy 0.248520 Eh
Sum of electronic and zero-point Energies -706.979443 Eh
Sum of electronic and thermal Energies -706.961832 Eh
Sum of electronic and thermal Enthalpies -706.960888 Eh
Sum of electronic and thermal Free Energies -707.027022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9300 3.7087 -0.0088 5.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9232 -104.0298 -98.0889 -8.2905 4.5805 -2.9858

Report data Creative Commons License
This HTML file Creative Commons License