GENERAL INFO

Title: 000069708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.789771892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2629 -1.9488 -2.0368 2.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0325 -78.1460 -75.5461 -5.1523 -10.6307 -4.5486

JOB |

Energies

Energy Value Units
SCF Done: -537.789774327 Eh
Zero-point correction 0.261967 Eh
Thermal correction to Energy 0.275860 Eh
Thermal correction to Enthalpy 0.276804 Eh
Thermal correction to Gibbs Free Energy 0.222751 Eh
Sum of electronic and zero-point Energies -537.527807 Eh
Sum of electronic and thermal Energies -537.513914 Eh
Sum of electronic and thermal Enthalpies -537.512970 Eh
Sum of electronic and thermal Free Energies -537.567023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 1.9553 -2.0128 2.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4113 -78.8607 -75.5372 -4.7016 10.3150 5.1455

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