GENERAL INFO

Title: 000112980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87815
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: -724.519036322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3079 -2.0718 0.0112 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2000 -87.5203 -105.5195 -16.7890 0.0503 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -724.519037266 Eh
Zero-point correction 0.227298 Eh
Thermal correction to Energy 0.240333 Eh
Thermal correction to Enthalpy 0.241278 Eh
Thermal correction to Gibbs Free Energy 0.187473 Eh
Sum of electronic and zero-point Energies -724.291740 Eh
Sum of electronic and thermal Energies -724.278704 Eh
Sum of electronic and thermal Enthalpies -724.277760 Eh
Sum of electronic and thermal Free Energies -724.331565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3101 2.0704 0.0112 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5289 -87.4740 -105.5195 -16.5195 -0.0494 -0.0133

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