GENERAL INFO

Title: 000068767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43247
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: -800.856176774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7932 -0.0466 -1.8893 6.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9565 -105.0023 -109.5226 0.5751 -3.0194 -5.3527

JOB |

Energies

Energy Value Units
SCF Done: -800.856141279 Eh
Zero-point correction 0.252495 Eh
Thermal correction to Energy 0.268436 Eh
Thermal correction to Enthalpy 0.269381 Eh
Thermal correction to Gibbs Free Energy 0.208863 Eh
Sum of electronic and zero-point Energies -800.603646 Eh
Sum of electronic and thermal Energies -800.587705 Eh
Sum of electronic and thermal Enthalpies -800.586761 Eh
Sum of electronic and thermal Free Energies -800.647278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8269 1.4566 1.0297 6.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9917 -104.0188 -110.8217 -1.4600 -1.2393 -4.6269

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