GENERAL INFO

Title: 000220159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.921254523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5862 -4.0882 -0.8480 4.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1706 -99.3661 -102.1166 0.3295 -1.0704 2.6791

JOB |

Energies

Energy Value Units
SCF Done: -763.921241683 Eh
Zero-point correction 0.269222 Eh
Thermal correction to Energy 0.284838 Eh
Thermal correction to Enthalpy 0.285782 Eh
Thermal correction to Gibbs Free Energy 0.223400 Eh
Sum of electronic and zero-point Energies -763.652020 Eh
Sum of electronic and thermal Energies -763.636404 Eh
Sum of electronic and thermal Enthalpies -763.635460 Eh
Sum of electronic and thermal Free Energies -763.697841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6608 4.1023 -0.4597 4.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0094 -98.9805 -102.5882 1.3277 1.0943 -2.3733

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