GENERAL INFO

Title: 000123435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 3
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: -728.426769283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9990 -0.4665 1.2455 1.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3811 -82.9086 -97.2036 1.5531 3.3555 0.3521

JOB |

Energies

Energy Value Units
SCF Done: -728.426727913 Eh
Zero-point correction 0.324005 Eh
Thermal correction to Energy 0.340575 Eh
Thermal correction to Enthalpy 0.341519 Eh
Thermal correction to Gibbs Free Energy 0.279528 Eh
Sum of electronic and zero-point Energies -728.102723 Eh
Sum of electronic and thermal Energies -728.086153 Eh
Sum of electronic and thermal Enthalpies -728.085209 Eh
Sum of electronic and thermal Free Energies -728.147200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8492 0.6908 -1.2525 1.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3518 -81.8915 -97.2884 -2.8352 -2.9530 1.1804

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