GENERAL INFO

Title: 000157521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -653.288114306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0033 6.1101 -2.2794 6.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7374 -103.3106 -85.3244 -5.9587 0.6201 5.4784

JOB |

Energies

Energy Value Units
SCF Done: -653.288063774 Eh
Zero-point correction 0.313872 Eh
Thermal correction to Energy 0.331283 Eh
Thermal correction to Enthalpy 0.332228 Eh
Thermal correction to Gibbs Free Energy 0.265804 Eh
Sum of electronic and zero-point Energies -652.974192 Eh
Sum of electronic and thermal Energies -652.956780 Eh
Sum of electronic and thermal Enthalpies -652.955836 Eh
Sum of electronic and thermal Free Energies -653.022260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 -5.5557 -3.4621 6.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0687 -100.4787 -88.6003 -6.3241 -2.0956 -8.8841

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