GENERAL INFO

Title: 000258775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.483301812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1966 -0.3787 -0.1842 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5216 -67.6626 -74.8842 1.7178 0.7865 -0.7181

JOB |

Energies

Energy Value Units
SCF Done: -520.483281569 Eh
Zero-point correction 0.255580 Eh
Thermal correction to Energy 0.266682 Eh
Thermal correction to Enthalpy 0.267626 Eh
Thermal correction to Gibbs Free Energy 0.218647 Eh
Sum of electronic and zero-point Energies -520.227702 Eh
Sum of electronic and thermal Energies -520.216600 Eh
Sum of electronic and thermal Enthalpies -520.215656 Eh
Sum of electronic and thermal Free Energies -520.264635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2030 -0.3373 0.1882 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2630 -67.7697 -74.8650 -1.9427 0.7480 0.7944

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