GENERAL INFO

Title: 000020206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 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: -560.979494403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6753 1.7014 -2.3554 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4238 -79.9636 -83.1198 -10.4666 6.4218 0.1936

JOB |

Energies

Energy Value Units
SCF Done: -560.979458576 Eh
Zero-point correction 0.299691 Eh
Thermal correction to Energy 0.316126 Eh
Thermal correction to Enthalpy 0.317070 Eh
Thermal correction to Gibbs Free Energy 0.253398 Eh
Sum of electronic and zero-point Energies -560.679768 Eh
Sum of electronic and thermal Energies -560.663332 Eh
Sum of electronic and thermal Enthalpies -560.662388 Eh
Sum of electronic and thermal Free Energies -560.726060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6917 1.9019 2.1766 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1424 -79.8516 -83.1685 11.1325 5.6573 -0.5019

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