GENERAL INFO

Title: 000230620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.873559768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8441 -2.2930 2.4509 3.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9312 -88.6686 -92.9876 -2.6616 1.7179 1.4986

JOB |

Energies

Energy Value Units
SCF Done: -651.873539455 Eh
Zero-point correction 0.276773 Eh
Thermal correction to Energy 0.293140 Eh
Thermal correction to Enthalpy 0.294085 Eh
Thermal correction to Gibbs Free Energy 0.232413 Eh
Sum of electronic and zero-point Energies -651.596767 Eh
Sum of electronic and thermal Energies -651.580399 Eh
Sum of electronic and thermal Enthalpies -651.579455 Eh
Sum of electronic and thermal Free Energies -651.641126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2696 2.5674 2.5426 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8829 -89.3693 -92.9823 -0.8383 -1.2247 -1.6249

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