GENERAL INFO

Title: 000034561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 1
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: -725.601954416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6973 2.0716 -0.0112 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7972 -88.4757 -105.1152 9.3828 -0.6853 -0.0494

JOB |

Energies

Energy Value Units
SCF Done: -725.601950738 Eh
Zero-point correction 0.245232 Eh
Thermal correction to Energy 0.260782 Eh
Thermal correction to Enthalpy 0.261726 Eh
Thermal correction to Gibbs Free Energy 0.200864 Eh
Sum of electronic and zero-point Energies -725.356719 Eh
Sum of electronic and thermal Energies -725.341169 Eh
Sum of electronic and thermal Enthalpies -725.340225 Eh
Sum of electronic and thermal Free Energies -725.401087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6398 2.1173 0.0081 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6702 -88.1712 -105.1319 9.4482 0.0179 0.0304

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