GENERAL INFO

Title: 000116191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -915.011723342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.7818 0.4834 3.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0537 -117.9214 -133.2327 1.6726 -1.6284 14.7084

JOB |

Energies

Energy Value Units
SCF Done: -915.011723080 Eh
Zero-point correction 0.272722 Eh
Thermal correction to Energy 0.288993 Eh
Thermal correction to Enthalpy 0.289938 Eh
Thermal correction to Gibbs Free Energy 0.228775 Eh
Sum of electronic and zero-point Energies -914.739001 Eh
Sum of electronic and thermal Energies -914.722730 Eh
Sum of electronic and thermal Enthalpies -914.721786 Eh
Sum of electronic and thermal Free Energies -914.782948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0356 -3.7884 0.4264 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0388 -117.3655 -133.6858 1.6191 1.6337 -14.3583

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