GENERAL INFO

Title: 000057350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -877.879774418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3258 -2.7398 1.2823 8.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3579 -113.6241 -122.6175 -2.9807 11.4762 1.4101

JOB |

Energies

Energy Value Units
SCF Done: -877.879775838 Eh
Zero-point correction 0.271690 Eh
Thermal correction to Energy 0.288251 Eh
Thermal correction to Enthalpy 0.289195 Eh
Thermal correction to Gibbs Free Energy 0.224176 Eh
Sum of electronic and zero-point Energies -877.608086 Eh
Sum of electronic and thermal Energies -877.591525 Eh
Sum of electronic and thermal Enthalpies -877.590581 Eh
Sum of electronic and thermal Free Energies -877.655600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3207 -2.5699 1.6227 8.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0819 -113.5388 -122.9414 -1.6094 11.8507 0.3937

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