GENERAL INFO

Title: 000194451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115456
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: -725.833726232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7575 2.4122 -1.7400 3.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7677 -91.7668 -96.9625 -6.8218 7.4895 1.3118

JOB |

Energies

Energy Value Units
SCF Done: -725.833647390 Eh
Zero-point correction 0.261346 Eh
Thermal correction to Energy 0.277710 Eh
Thermal correction to Enthalpy 0.278655 Eh
Thermal correction to Gibbs Free Energy 0.215175 Eh
Sum of electronic and zero-point Energies -725.572301 Eh
Sum of electronic and thermal Energies -725.555937 Eh
Sum of electronic and thermal Enthalpies -725.554993 Eh
Sum of electronic and thermal Free Energies -725.618472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9692 1.2561 2.5458 3.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9905 -91.3318 -96.5593 3.2657 9.8368 1.9572

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