GENERAL INFO

Title: 000031713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20020
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: -651.880608282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6204 0.2444 -1.2441 1.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3323 -90.0058 -88.9332 0.1607 -9.8499 -1.3677

JOB |

Energies

Energy Value Units
SCF Done: -651.880649818 Eh
Zero-point correction 0.279748 Eh
Thermal correction to Energy 0.294929 Eh
Thermal correction to Enthalpy 0.295874 Eh
Thermal correction to Gibbs Free Energy 0.237173 Eh
Sum of electronic and zero-point Energies -651.600902 Eh
Sum of electronic and thermal Energies -651.585720 Eh
Sum of electronic and thermal Enthalpies -651.584776 Eh
Sum of electronic and thermal Free Energies -651.643477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6408 0.1099 -1.2524 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9717 -90.6310 -88.6877 -2.5952 9.3597 0.8746

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