GENERAL INFO

Title: 000214675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.289258780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6006 -3.9944 1.0827 5.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8606 -104.7495 -111.5781 -8.5882 -1.6497 -2.8360

JOB |

Energies

Energy Value Units
SCF Done: -767.289267610 Eh
Zero-point correction 0.319552 Eh
Thermal correction to Energy 0.337850 Eh
Thermal correction to Enthalpy 0.338794 Eh
Thermal correction to Gibbs Free Energy 0.270658 Eh
Sum of electronic and zero-point Energies -766.969715 Eh
Sum of electronic and thermal Energies -766.951418 Eh
Sum of electronic and thermal Enthalpies -766.950474 Eh
Sum of electronic and thermal Free Energies -767.018610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5721 -3.8515 -1.5815 5.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3857 -106.1706 -111.2040 9.3015 -0.5572 2.8191

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