GENERAL INFO

Title: 000255510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.461347759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3936 5.0700 -0.1916 9.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1333 -96.0786 -96.4203 11.9936 -1.5819 -3.3351

JOB |

Energies

Energy Value Units
SCF Done: -724.461321015 Eh
Zero-point correction 0.224313 Eh
Thermal correction to Energy 0.239464 Eh
Thermal correction to Enthalpy 0.240408 Eh
Thermal correction to Gibbs Free Energy 0.179020 Eh
Sum of electronic and zero-point Energies -724.237008 Eh
Sum of electronic and thermal Energies -724.221857 Eh
Sum of electronic and thermal Enthalpies -724.220913 Eh
Sum of electronic and thermal Free Energies -724.282301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7496 4.1389 1.5841 9.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2336 -96.2596 -95.6821 -8.5285 -6.1381 2.6475

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