GENERAL INFO

Title: 000278075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.658938533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6756 2.4921 5.0117 8.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1646 -104.8860 -103.0373 1.5707 -11.9548 -9.8116

JOB |

Energies

Energy Value Units
SCF Done: -763.658886862 Eh
Zero-point correction 0.251161 Eh
Thermal correction to Energy 0.267817 Eh
Thermal correction to Enthalpy 0.268761 Eh
Thermal correction to Gibbs Free Energy 0.203564 Eh
Sum of electronic and zero-point Energies -763.407726 Eh
Sum of electronic and thermal Energies -763.391070 Eh
Sum of electronic and thermal Enthalpies -763.390126 Eh
Sum of electronic and thermal Free Energies -763.455323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9187 -0.9207 -5.2139 8.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1718 -99.9119 -109.4817 -9.5318 -11.0316 5.7367

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