GENERAL INFO

Title: 000121271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 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: -707.236597447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6964 1.8334 -1.3363 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4575 -99.6740 -94.9857 -2.9133 -6.4178 -0.5619

JOB |

Energies

Energy Value Units
SCF Done: -707.236601062 Eh
Zero-point correction 0.297939 Eh
Thermal correction to Energy 0.314448 Eh
Thermal correction to Enthalpy 0.315392 Eh
Thermal correction to Gibbs Free Energy 0.252447 Eh
Sum of electronic and zero-point Energies -706.938662 Eh
Sum of electronic and thermal Energies -706.922153 Eh
Sum of electronic and thermal Enthalpies -706.921209 Eh
Sum of electronic and thermal Free Energies -706.984154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6997 2.1113 0.8151 3.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2892 -96.5722 -99.7597 1.7261 -4.0997 -2.1046

Report data Creative Commons License
This HTML file Creative Commons License