GENERAL INFO

Title: 000183849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 1
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: -651.961373371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3259 4.4513 -0.4792 4.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9002 -87.5451 -95.0811 -11.2853 2.0606 -0.6184

JOB |

Energies

Energy Value Units
SCF Done: -651.961381422 Eh
Zero-point correction 0.279207 Eh
Thermal correction to Energy 0.295914 Eh
Thermal correction to Enthalpy 0.296858 Eh
Thermal correction to Gibbs Free Energy 0.234072 Eh
Sum of electronic and zero-point Energies -651.682174 Eh
Sum of electronic and thermal Energies -651.665467 Eh
Sum of electronic and thermal Enthalpies -651.664523 Eh
Sum of electronic and thermal Free Energies -651.727309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3753 4.4410 0.4338 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7976 -87.9786 -95.0854 10.8505 2.0416 0.4863

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