GENERAL INFO

Title: 000278469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.693007798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8065 3.7636 1.1927 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7860 -78.3144 -69.7753 -2.2008 1.6494 -3.5917

JOB |

Energies

Energy Value Units
SCF Done: -483.693007894 Eh
Zero-point correction 0.267780 Eh
Thermal correction to Energy 0.282115 Eh
Thermal correction to Enthalpy 0.283059 Eh
Thermal correction to Gibbs Free Energy 0.225858 Eh
Sum of electronic and zero-point Energies -483.425228 Eh
Sum of electronic and thermal Energies -483.410893 Eh
Sum of electronic and thermal Enthalpies -483.409949 Eh
Sum of electronic and thermal Free Energies -483.467150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8988 -3.6843 1.2924 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8617 -78.4690 -70.0564 -2.6627 -1.4448 4.0371

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