GENERAL INFO

Title: 000225396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134662
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: -800.815647310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1375 -3.0049 -1.2715 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2128 -87.6581 -110.6492 10.2772 -4.1167 -2.8919

JOB |

Energies

Energy Value Units
SCF Done: -800.815645036 Eh
Zero-point correction 0.252002 Eh
Thermal correction to Energy 0.268086 Eh
Thermal correction to Enthalpy 0.269030 Eh
Thermal correction to Gibbs Free Energy 0.206627 Eh
Sum of electronic and zero-point Energies -800.563643 Eh
Sum of electronic and thermal Energies -800.547559 Eh
Sum of electronic and thermal Enthalpies -800.546615 Eh
Sum of electronic and thermal Free Energies -800.609018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1551 3.0061 1.2667 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1082 -87.7836 -110.7891 -10.4651 4.1187 -3.1192

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