GENERAL INFO

Title: 000292570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.731592369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2428 3.1450 -0.0478 7.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1328 -107.0363 -101.9466 21.1205 -0.2612 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -800.731589779 Eh
Zero-point correction 0.250656 Eh
Thermal correction to Energy 0.266258 Eh
Thermal correction to Enthalpy 0.267203 Eh
Thermal correction to Gibbs Free Energy 0.205632 Eh
Sum of electronic and zero-point Energies -800.480934 Eh
Sum of electronic and thermal Energies -800.465331 Eh
Sum of electronic and thermal Enthalpies -800.464387 Eh
Sum of electronic and thermal Free Energies -800.525958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2246 3.1868 0.0101 7.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1800 -107.0687 -101.9486 21.0291 0.1449 -0.1087

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