GENERAL INFO

Title: 000151368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94411
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: -724.516505809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9013 4.8831 0.0130 4.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8832 -90.0394 -105.4977 -5.2459 -0.0416 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -724.516520185 Eh
Zero-point correction 0.227163 Eh
Thermal correction to Energy 0.240247 Eh
Thermal correction to Enthalpy 0.241191 Eh
Thermal correction to Gibbs Free Energy 0.187221 Eh
Sum of electronic and zero-point Energies -724.289357 Eh
Sum of electronic and thermal Energies -724.276274 Eh
Sum of electronic and thermal Enthalpies -724.275329 Eh
Sum of electronic and thermal Free Energies -724.329299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8009 4.9006 0.0134 4.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3024 -89.5654 -105.4979 -5.0538 -0.0525 -0.0157

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