GENERAL INFO

Title: 000032995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -725.914540119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2707 1.4310 0.8644 4.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8997 -101.4014 -93.2231 -3.9597 7.0889 3.6475

JOB |

Energies

Energy Value Units
SCF Done: -725.914488919 Eh
Zero-point correction 0.262111 Eh
Thermal correction to Energy 0.277822 Eh
Thermal correction to Enthalpy 0.278767 Eh
Thermal correction to Gibbs Free Energy 0.216394 Eh
Sum of electronic and zero-point Energies -725.652378 Eh
Sum of electronic and thermal Energies -725.636667 Eh
Sum of electronic and thermal Enthalpies -725.635722 Eh
Sum of electronic and thermal Free Energies -725.698095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3059 -0.7814 1.3732 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7880 -101.9281 -91.3743 -8.3121 -5.6978 0.2943

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