GENERAL INFO

Title: 000105763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.391446251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.5623 -0.9266 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3078 -62.7665 -66.8638 5.6234 2.7256 -1.4072

JOB |

Energies

Energy Value Units
SCF Done: -466.391430091 Eh
Zero-point correction 0.254657 Eh
Thermal correction to Energy 0.268863 Eh
Thermal correction to Enthalpy 0.269807 Eh
Thermal correction to Gibbs Free Energy 0.211687 Eh
Sum of electronic and zero-point Energies -466.136773 Eh
Sum of electronic and thermal Energies -466.122567 Eh
Sum of electronic and thermal Enthalpies -466.121623 Eh
Sum of electronic and thermal Free Energies -466.179743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 1.5658 -0.8896 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7632 -62.6765 -66.6510 5.2782 -2.4388 1.2869

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