GENERAL INFO

Title: 000083639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55286
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: -725.808104862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3161 -0.5921 -1.0967 10.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3492 -89.2916 -95.8661 0.7932 2.3992 -1.1219

JOB |

Energies

Energy Value Units
SCF Done: -725.808183332 Eh
Zero-point correction 0.265478 Eh
Thermal correction to Energy 0.279534 Eh
Thermal correction to Enthalpy 0.280478 Eh
Thermal correction to Gibbs Free Energy 0.224125 Eh
Sum of electronic and zero-point Energies -725.542705 Eh
Sum of electronic and thermal Energies -725.528650 Eh
Sum of electronic and thermal Enthalpies -725.527705 Eh
Sum of electronic and thermal Free Energies -725.584058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3261 0.4944 -1.0509 10.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7854 -89.1598 -95.9157 0.5489 -2.1854 0.6422

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