GENERAL INFO

Title: 000278921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.828858842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8166 3.7837 -0.7409 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7592 -100.5999 -107.1345 -7.7798 1.5687 0.3443

JOB |

Energies

Energy Value Units
SCF Done: -800.828853089 Eh
Zero-point correction 0.252486 Eh
Thermal correction to Energy 0.268285 Eh
Thermal correction to Enthalpy 0.269229 Eh
Thermal correction to Gibbs Free Energy 0.208825 Eh
Sum of electronic and zero-point Energies -800.576367 Eh
Sum of electronic and thermal Energies -800.560568 Eh
Sum of electronic and thermal Enthalpies -800.559624 Eh
Sum of electronic and thermal Free Energies -800.620028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8015 -3.7699 0.8419 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9997 -100.6471 -107.1718 6.9753 -1.6258 0.2308

Report data Creative Commons License
This HTML file Creative Commons License