GENERAL INFO

Title: 000296201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.629510059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3399 0.7265 0.0014 3.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7438 -91.6510 -107.9442 -10.8307 0.0010 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -799.629506173 Eh
Zero-point correction 0.230365 Eh
Thermal correction to Energy 0.245276 Eh
Thermal correction to Enthalpy 0.246220 Eh
Thermal correction to Gibbs Free Energy 0.186998 Eh
Sum of electronic and zero-point Energies -799.399141 Eh
Sum of electronic and thermal Energies -799.384230 Eh
Sum of electronic and thermal Enthalpies -799.383286 Eh
Sum of electronic and thermal Free Energies -799.442508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3652 -0.5991 0.0014 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8511 -92.3999 -107.9441 -10.8959 -0.0009 -0.0022

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