GENERAL INFO

Title: 000042962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -724.464910566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0466 -2.7602 -0.7284 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6871 -95.8927 -105.5495 -4.8996 -1.2319 -1.7977

JOB |

Energies

Energy Value Units
SCF Done: -724.464913988 Eh
Zero-point correction 0.225620 Eh
Thermal correction to Energy 0.239708 Eh
Thermal correction to Enthalpy 0.240652 Eh
Thermal correction to Gibbs Free Energy 0.182548 Eh
Sum of electronic and zero-point Energies -724.239294 Eh
Sum of electronic and thermal Energies -724.225206 Eh
Sum of electronic and thermal Enthalpies -724.224262 Eh
Sum of electronic and thermal Free Energies -724.282366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1402 -2.7288 0.3494 4.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8311 -96.2217 -104.7241 5.5786 0.2120 2.9914

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