GENERAL INFO

Title: 000156323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.123656648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4519 0.5663 1.9670 7.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1448 -58.3769 -65.9325 2.9166 8.4775 2.6640

JOB |

Energies

Energy Value Units
SCF Done: -538.123622836 Eh
Zero-point correction 0.276761 Eh
Thermal correction to Energy 0.291144 Eh
Thermal correction to Enthalpy 0.292088 Eh
Thermal correction to Gibbs Free Energy 0.235751 Eh
Sum of electronic and zero-point Energies -537.846862 Eh
Sum of electronic and thermal Energies -537.832479 Eh
Sum of electronic and thermal Enthalpies -537.831534 Eh
Sum of electronic and thermal Free Energies -537.887872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9149 1.1471 2.1864 6.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0693 -56.8125 -68.4537 6.0555 3.6375 0.4136

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