GENERAL INFO

Title: 000286701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.920732533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7327 0.6140 -4.3897 5.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0400 -112.8143 -130.1619 2.3013 10.5726 -1.5150

JOB |

Energies

Energy Value Units
SCF Done: -877.920747942 Eh
Zero-point correction 0.274664 Eh
Thermal correction to Energy 0.290524 Eh
Thermal correction to Enthalpy 0.291468 Eh
Thermal correction to Gibbs Free Energy 0.230985 Eh
Sum of electronic and zero-point Energies -877.646084 Eh
Sum of electronic and thermal Energies -877.630224 Eh
Sum of electronic and thermal Enthalpies -877.629280 Eh
Sum of electronic and thermal Free Energies -877.689763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6977 -1.0557 -4.3348 5.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8470 -112.5913 -130.2412 1.6003 -10.5063 -0.1131

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