GENERAL INFO

Title: 000289224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.863608444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7497 0.3800 -0.1755 3.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4605 -110.2216 -120.0997 15.7088 0.9940 1.2895

JOB |

Energies

Energy Value Units
SCF Done: -839.863601082 Eh
Zero-point correction 0.266950 Eh
Thermal correction to Energy 0.282583 Eh
Thermal correction to Enthalpy 0.283527 Eh
Thermal correction to Gibbs Free Energy 0.223966 Eh
Sum of electronic and zero-point Energies -839.596651 Eh
Sum of electronic and thermal Energies -839.581018 Eh
Sum of electronic and thermal Enthalpies -839.580074 Eh
Sum of electronic and thermal Free Energies -839.639635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7467 -0.3850 0.2259 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3059 -110.2431 -120.2216 -15.6903 -0.1645 0.8395

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