GENERAL INFO

Title: 000282841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177654
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: -914.998670162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2634 0.5702 -0.0463 1.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0566 -114.9517 -116.4162 2.2392 -11.5390 -5.8090

JOB |

Energies

Energy Value Units
SCF Done: -914.998681467 Eh
Zero-point correction 0.271343 Eh
Thermal correction to Energy 0.288284 Eh
Thermal correction to Enthalpy 0.289228 Eh
Thermal correction to Gibbs Free Energy 0.223756 Eh
Sum of electronic and zero-point Energies -914.727338 Eh
Sum of electronic and thermal Energies -914.710398 Eh
Sum of electronic and thermal Enthalpies -914.709454 Eh
Sum of electronic and thermal Free Energies -914.774925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2731 0.4862 0.2534 1.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6998 -109.8977 -120.8648 7.4822 -8.9378 -2.6344

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