GENERAL INFO

Title: 000133838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68133
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: -724.470461889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6598 -0.1892 0.0013 1.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1054 -91.4255 -105.6899 5.9448 -0.0120 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -724.470462117 Eh
Zero-point correction 0.226362 Eh
Thermal correction to Energy 0.240254 Eh
Thermal correction to Enthalpy 0.241199 Eh
Thermal correction to Gibbs Free Energy 0.186277 Eh
Sum of electronic and zero-point Energies -724.244100 Eh
Sum of electronic and thermal Energies -724.230208 Eh
Sum of electronic and thermal Enthalpies -724.229264 Eh
Sum of electronic and thermal Free Energies -724.284185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6591 0.1956 -0.0013 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9584 -91.3708 -105.6899 -6.1464 0.0122 0.0014

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