GENERAL INFO

Title: 000032490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 2
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: -614.109037891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5974 2.4897 -0.0107 3.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7717 -85.3239 -80.3221 -5.5982 0.3621 1.5754

JOB |

Energies

Energy Value Units
SCF Done: -614.109039071 Eh
Zero-point correction 0.289062 Eh
Thermal correction to Energy 0.305393 Eh
Thermal correction to Enthalpy 0.306337 Eh
Thermal correction to Gibbs Free Energy 0.243184 Eh
Sum of electronic and zero-point Energies -613.819977 Eh
Sum of electronic and thermal Energies -613.803646 Eh
Sum of electronic and thermal Enthalpies -613.802702 Eh
Sum of electronic and thermal Free Energies -613.865855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4455 2.6341 0.1546 3.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3563 -86.1305 -80.1155 -4.5836 -0.4075 1.1011

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