GENERAL INFO

Title: 000245523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O
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: -537.652982887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 2.6461 0.7425 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9621 -78.1247 -75.7145 -2.9620 -2.5612 -4.0596

JOB |

Energies

Energy Value Units
SCF Done: -537.652965647 Eh
Zero-point correction 0.260069 Eh
Thermal correction to Energy 0.274082 Eh
Thermal correction to Enthalpy 0.275027 Eh
Thermal correction to Gibbs Free Energy 0.218148 Eh
Sum of electronic and zero-point Energies -537.392897 Eh
Sum of electronic and thermal Energies -537.378883 Eh
Sum of electronic and thermal Enthalpies -537.377939 Eh
Sum of electronic and thermal Free Energies -537.434818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 2.6564 0.7032 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0056 -78.4807 -75.4057 -2.8509 -2.7785 -3.9766

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