GENERAL INFO

Title: 000266421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165899
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: -724.425953057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9971 -3.8499 0.0861 3.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8814 -99.3286 -102.8609 5.2448 -0.0259 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -724.425966164 Eh
Zero-point correction 0.224601 Eh
Thermal correction to Energy 0.238593 Eh
Thermal correction to Enthalpy 0.239537 Eh
Thermal correction to Gibbs Free Energy 0.184686 Eh
Sum of electronic and zero-point Energies -724.201365 Eh
Sum of electronic and thermal Energies -724.187373 Eh
Sum of electronic and thermal Enthalpies -724.186429 Eh
Sum of electronic and thermal Free Energies -724.241280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7810 -3.9002 -0.0011 3.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4005 -99.7072 -102.8603 -4.5389 -0.0013 -0.0063

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