GENERAL INFO

Title: 000282596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2
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: -806.282205801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0041 1.5405 1.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0212 -110.3182 -122.0223 -2.0471 -0.0103 0.0354

JOB |

Energies

Energy Value Units
SCF Done: -806.282204209 Eh
Zero-point correction 0.331491 Eh
Thermal correction to Energy 0.350540 Eh
Thermal correction to Enthalpy 0.351484 Eh
Thermal correction to Gibbs Free Energy 0.282032 Eh
Sum of electronic and zero-point Energies -805.950713 Eh
Sum of electronic and thermal Energies -805.931665 Eh
Sum of electronic and thermal Enthalpies -805.930720 Eh
Sum of electronic and thermal Free Energies -806.000173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 1.5405 1.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0332 -110.3063 -121.7774 -2.0738 0.0002 0.0014

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