GENERAL INFO

Title: 000286653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O2
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: -914.949248054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9891 0.4670 -0.7108 4.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8352 -114.5363 -125.9617 -2.1780 3.7579 -2.0616

JOB |

Energies

Energy Value Units
SCF Done: -914.949291855 Eh
Zero-point correction 0.270423 Eh
Thermal correction to Energy 0.287386 Eh
Thermal correction to Enthalpy 0.288330 Eh
Thermal correction to Gibbs Free Energy 0.223038 Eh
Sum of electronic and zero-point Energies -914.678869 Eh
Sum of electronic and thermal Energies -914.661906 Eh
Sum of electronic and thermal Enthalpies -914.660962 Eh
Sum of electronic and thermal Free Energies -914.726254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9868 -0.1282 0.8530 4.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5803 -114.5405 -125.8686 0.3218 -5.0201 -0.6476

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