GENERAL INFO

Title: 000083183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.653384568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2944 1.2898 -1.7633 2.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8562 -70.3521 -68.6514 -3.1789 2.5868 2.2866

JOB |

Energies

Energy Value Units
SCF Done: -483.653395037 Eh
Zero-point correction 0.268929 Eh
Thermal correction to Energy 0.281627 Eh
Thermal correction to Enthalpy 0.282571 Eh
Thermal correction to Gibbs Free Energy 0.230614 Eh
Sum of electronic and zero-point Energies -483.384466 Eh
Sum of electronic and thermal Energies -483.371768 Eh
Sum of electronic and thermal Enthalpies -483.370824 Eh
Sum of electronic and thermal Free Energies -483.422781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2837 -1.2068 -1.8226 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7874 -70.0756 -68.9566 -2.9583 -2.6183 -2.3451

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