GENERAL INFO

Title: 000207700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 2
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: -763.881769350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4445 -3.0673 0.2203 3.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7210 -101.0198 -106.4057 0.5950 6.0422 2.6173

JOB |

Energies

Energy Value Units
SCF Done: -763.881797397 Eh
Zero-point correction 0.263975 Eh
Thermal correction to Energy 0.282294 Eh
Thermal correction to Enthalpy 0.283239 Eh
Thermal correction to Gibbs Free Energy 0.215479 Eh
Sum of electronic and zero-point Energies -763.617823 Eh
Sum of electronic and thermal Energies -763.599503 Eh
Sum of electronic and thermal Enthalpies -763.598559 Eh
Sum of electronic and thermal Free Energies -763.666319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6913 2.9097 -0.4637 3.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9029 -102.2067 -105.3414 -2.6726 -1.8625 -4.0970

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