GENERAL INFO

Title: 000155522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95996
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: -651.959935856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6022 -1.2801 -0.1701 2.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9391 -104.4894 -87.6515 -0.1697 0.0474 0.1950

JOB |

Energies

Energy Value Units
SCF Done: -651.959943995 Eh
Zero-point correction 0.285313 Eh
Thermal correction to Energy 0.298221 Eh
Thermal correction to Enthalpy 0.299165 Eh
Thermal correction to Gibbs Free Energy 0.246320 Eh
Sum of electronic and zero-point Energies -651.674631 Eh
Sum of electronic and thermal Energies -651.661723 Eh
Sum of electronic and thermal Enthalpies -651.660779 Eh
Sum of electronic and thermal Free Energies -651.713624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 -1.2855 0.2028 2.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9207 -104.4914 -87.6569 -0.0117 0.0434 0.2208

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