GENERAL INFO

Title: 000110255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 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: -673.202366425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0986 -3.1650 0.3785 4.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5215 -87.4817 -86.6962 3.4838 -0.3853 12.3701

JOB |

Energies

Energy Value Units
SCF Done: -673.202376218 Eh
Zero-point correction 0.303486 Eh
Thermal correction to Energy 0.321564 Eh
Thermal correction to Enthalpy 0.322508 Eh
Thermal correction to Gibbs Free Energy 0.254971 Eh
Sum of electronic and zero-point Energies -672.898890 Eh
Sum of electronic and thermal Energies -672.880812 Eh
Sum of electronic and thermal Enthalpies -672.879868 Eh
Sum of electronic and thermal Free Energies -672.947405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0622 3.2048 0.3374 4.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3730 -87.4564 -87.0144 3.6178 0.8006 -12.4174

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