GENERAL INFO

Title: 000294235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O
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: -615.068253387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6103 0.1095 -0.7807 0.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4962 -85.7266 -90.3960 3.4638 -3.2931 -0.3306

JOB |

Energies

Energy Value Units
SCF Done: -615.068228676 Eh
Zero-point correction 0.298703 Eh
Thermal correction to Energy 0.313445 Eh
Thermal correction to Enthalpy 0.314389 Eh
Thermal correction to Gibbs Free Energy 0.256156 Eh
Sum of electronic and zero-point Energies -614.769526 Eh
Sum of electronic and thermal Energies -614.754784 Eh
Sum of electronic and thermal Enthalpies -614.753840 Eh
Sum of electronic and thermal Free Energies -614.812073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6052 -0.0789 -0.7884 0.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4365 -85.8668 -90.4311 3.1522 3.4624 0.4924

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