GENERAL INFO

Title: 000062095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.217222619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7817 -3.0847 -1.1018 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9206 -77.9819 -66.2190 2.3263 -0.0048 -3.2749

JOB |

Energies

Energy Value Units
SCF Done: -465.217277974 Eh
Zero-point correction 0.234257 Eh
Thermal correction to Energy 0.246546 Eh
Thermal correction to Enthalpy 0.247491 Eh
Thermal correction to Gibbs Free Energy 0.195830 Eh
Sum of electronic and zero-point Energies -464.983021 Eh
Sum of electronic and thermal Energies -464.970732 Eh
Sum of electronic and thermal Enthalpies -464.969787 Eh
Sum of electronic and thermal Free Energies -465.021448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8494 -2.9854 1.3063 3.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8742 -77.6213 -66.7011 -1.9851 0.0463 4.0535

Report data Creative Commons License
This HTML file Creative Commons License