GENERAL INFO

Title: 000002145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403
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: -763.988608719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5782 1.6106 -2.0142 5.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1832 -113.9047 -96.8676 12.7761 -2.9731 -5.9854

JOB |

Energies

Energy Value Units
SCF Done: -763.988617099 Eh
Zero-point correction 0.269924 Eh
Thermal correction to Energy 0.285887 Eh
Thermal correction to Enthalpy 0.286832 Eh
Thermal correction to Gibbs Free Energy 0.226893 Eh
Sum of electronic and zero-point Energies -763.718693 Eh
Sum of electronic and thermal Energies -763.702730 Eh
Sum of electronic and thermal Enthalpies -763.701786 Eh
Sum of electronic and thermal Free Energies -763.761724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4382 0.9230 -2.6574 5.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0849 -115.6848 -95.9498 11.2147 -6.0908 0.5352

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