GENERAL INFO

Title: 000282484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -802.018225207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4645 3.6911 0.8878 4.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4208 -103.2005 -110.2535 5.6020 4.5367 -1.0246

JOB |

Energies

Energy Value Units
SCF Done: -802.018224832 Eh
Zero-point correction 0.275428 Eh
Thermal correction to Energy 0.292396 Eh
Thermal correction to Enthalpy 0.293340 Eh
Thermal correction to Gibbs Free Energy 0.228021 Eh
Sum of electronic and zero-point Energies -801.742797 Eh
Sum of electronic and thermal Energies -801.725829 Eh
Sum of electronic and thermal Enthalpies -801.724885 Eh
Sum of electronic and thermal Free Energies -801.790204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5782 3.6183 0.8648 4.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2351 -103.5515 -110.3267 4.0060 4.0102 -1.1748

Report data Creative Commons License
This HTML file Creative Commons License