GENERAL INFO

Title: 000289281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183510
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: -763.873873757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 0.0372 -3.9628 4.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1928 -94.3472 -103.8763 -5.9918 -12.4733 4.7576

JOB |

Energies

Energy Value Units
SCF Done: -763.873898525 Eh
Zero-point correction 0.267139 Eh
Thermal correction to Energy 0.284047 Eh
Thermal correction to Enthalpy 0.284991 Eh
Thermal correction to Gibbs Free Energy 0.222282 Eh
Sum of electronic and zero-point Energies -763.606759 Eh
Sum of electronic and thermal Energies -763.589852 Eh
Sum of electronic and thermal Enthalpies -763.588908 Eh
Sum of electronic and thermal Free Energies -763.651616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5559 -0.5614 -4.0343 4.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4999 -92.1243 -107.4769 -7.9490 -10.6967 3.0743

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