GENERAL INFO

Title: 000038662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 1
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: -724.375230038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3670 5.0918 0.9446 5.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9634 -104.3831 -87.8254 4.9793 0.8060 -7.8203

JOB |

Energies

Energy Value Units
SCF Done: -724.375201214 Eh
Zero-point correction 0.226359 Eh
Thermal correction to Energy 0.239477 Eh
Thermal correction to Enthalpy 0.240421 Eh
Thermal correction to Gibbs Free Energy 0.186060 Eh
Sum of electronic and zero-point Energies -724.148842 Eh
Sum of electronic and thermal Energies -724.135724 Eh
Sum of electronic and thermal Enthalpies -724.134780 Eh
Sum of electronic and thermal Free Energies -724.189141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3905 -5.0010 -1.3391 5.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9979 -103.1695 -89.0815 -4.9553 -1.1232 -8.8908

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