GENERAL INFO

Title: 000139084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71557
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: -651.933807885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0012 3.5503 -0.0888 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4505 -94.3951 -95.3018 2.0499 10.5848 -2.6174

JOB |

Energies

Energy Value Units
SCF Done: -651.933693456 Eh
Zero-point correction 0.279604 Eh
Thermal correction to Energy 0.295883 Eh
Thermal correction to Enthalpy 0.296827 Eh
Thermal correction to Gibbs Free Energy 0.231923 Eh
Sum of electronic and zero-point Energies -651.654090 Eh
Sum of electronic and thermal Energies -651.637810 Eh
Sum of electronic and thermal Enthalpies -651.636866 Eh
Sum of electronic and thermal Free Energies -651.701770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1648 3.4563 -0.5632 3.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3568 -96.1642 -94.8173 2.0105 10.0828 -3.0181

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