GENERAL INFO

Title: 000256443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.709386151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2890 -0.5921 -1.7230 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9632 -85.7672 -104.8553 -9.5283 -8.6948 2.1094

JOB |

Energies

Energy Value Units
SCF Done: -725.709383986 Eh
Zero-point correction 0.249855 Eh
Thermal correction to Energy 0.264352 Eh
Thermal correction to Enthalpy 0.265297 Eh
Thermal correction to Gibbs Free Energy 0.208466 Eh
Sum of electronic and zero-point Energies -725.459529 Eh
Sum of electronic and thermal Energies -725.445032 Eh
Sum of electronic and thermal Enthalpies -725.444087 Eh
Sum of electronic and thermal Free Energies -725.500918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2819 0.6715 -1.6985 2.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4405 -84.0910 -105.7043 -9.6932 7.0718 -0.5270

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