GENERAL INFO

Title: 000270800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172482
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: -724.487505984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5741 4.4534 -0.3409 5.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7066 -105.3426 -91.7743 -6.0076 -7.0467 -3.5376

JOB |

Energies

Energy Value Units
SCF Done: -724.487485351 Eh
Zero-point correction 0.228427 Eh
Thermal correction to Energy 0.241770 Eh
Thermal correction to Enthalpy 0.242715 Eh
Thermal correction to Gibbs Free Energy 0.186548 Eh
Sum of electronic and zero-point Energies -724.259058 Eh
Sum of electronic and thermal Energies -724.245715 Eh
Sum of electronic and thermal Enthalpies -724.244771 Eh
Sum of electronic and thermal Free Energies -724.300937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6968 -3.9109 -1.9401 5.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5501 -105.3302 -92.0487 -8.4868 3.6410 -2.4708

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