GENERAL INFO

Title: 000034532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21200
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: -725.590271842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0501 -0.0048 0.3799 1.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5740 -96.1328 -97.5907 -4.3107 2.0364 -8.0032

JOB |

Energies

Energy Value Units
SCF Done: -725.590214368 Eh
Zero-point correction 0.245220 Eh
Thermal correction to Energy 0.260554 Eh
Thermal correction to Enthalpy 0.261498 Eh
Thermal correction to Gibbs Free Energy 0.200721 Eh
Sum of electronic and zero-point Energies -725.344994 Eh
Sum of electronic and thermal Energies -725.329660 Eh
Sum of electronic and thermal Enthalpies -725.328716 Eh
Sum of electronic and thermal Free Energies -725.389493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0471 0.2133 0.3240 1.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1696 -89.1991 -104.7950 -4.4899 0.5599 1.8171

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