GENERAL INFO

Title: 000147801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2
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: -800.768587764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 -0.8038 -0.3773 0.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3119 -99.0687 -105.3863 8.1702 -1.6704 -9.5527

JOB |

Energies

Energy Value Units
SCF Done: -800.768586615 Eh
Zero-point correction 0.249403 Eh
Thermal correction to Energy 0.266193 Eh
Thermal correction to Enthalpy 0.267137 Eh
Thermal correction to Gibbs Free Energy 0.203002 Eh
Sum of electronic and zero-point Energies -800.519183 Eh
Sum of electronic and thermal Energies -800.502394 Eh
Sum of electronic and thermal Enthalpies -800.501450 Eh
Sum of electronic and thermal Free Energies -800.565585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3926 0.5643 0.6842 0.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1510 -92.8804 -111.5835 -8.1641 -2.0655 -3.6111

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