GENERAL INFO

Title: 000097927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62361
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: -800.792172675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1923 3.9188 -3.7431 5.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5687 -102.4536 -105.6949 -2.0401 -4.6019 5.9047

JOB |

Energies

Energy Value Units
SCF Done: -800.792135514 Eh
Zero-point correction 0.248436 Eh
Thermal correction to Energy 0.264711 Eh
Thermal correction to Enthalpy 0.265656 Eh
Thermal correction to Gibbs Free Energy 0.201810 Eh
Sum of electronic and zero-point Energies -800.543699 Eh
Sum of electronic and thermal Energies -800.527424 Eh
Sum of electronic and thermal Enthalpies -800.526480 Eh
Sum of electronic and thermal Free Energies -800.590326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4172 3.5162 3.9955 5.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9722 -102.5201 -106.0326 1.0567 -4.3125 -5.2740

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