GENERAL INFO

Title: 000296534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.074556359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1592 -5.1427 0.4788 5.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0054 -110.1318 -121.6773 7.8536 -2.9065 2.2395

JOB |

Energies

Energy Value Units
SCF Done: -878.074552249 Eh
Zero-point correction 0.283608 Eh
Thermal correction to Energy 0.302282 Eh
Thermal correction to Enthalpy 0.303226 Eh
Thermal correction to Gibbs Free Energy 0.234260 Eh
Sum of electronic and zero-point Energies -877.790944 Eh
Sum of electronic and thermal Energies -877.772270 Eh
Sum of electronic and thermal Enthalpies -877.771326 Eh
Sum of electronic and thermal Free Energies -877.840292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1207 5.1424 0.4928 5.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8700 -110.2624 -121.8001 8.1196 2.3647 -2.5777

Report data Creative Commons License
This HTML file Creative Commons License