GENERAL INFO

Title: 000036828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -538.895523584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8831 -4.1899 0.7688 4.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5516 -79.9638 -74.5337 -18.3436 3.5637 1.4371

JOB |

Energies

Energy Value Units
SCF Done: -538.895581328 Eh
Zero-point correction 0.282208 Eh
Thermal correction to Energy 0.298050 Eh
Thermal correction to Enthalpy 0.298994 Eh
Thermal correction to Gibbs Free Energy 0.236857 Eh
Sum of electronic and zero-point Energies -538.613373 Eh
Sum of electronic and thermal Energies -538.597531 Eh
Sum of electronic and thermal Enthalpies -538.596587 Eh
Sum of electronic and thermal Free Energies -538.658724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8406 -4.2781 0.0201 4.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4060 -80.9253 -74.1990 -19.0713 0.1250 -0.0132

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