GENERAL INFO

Title: 000118687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92979
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: -466.391158632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0600 -1.1298 0.8339 1.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4044 -68.3814 -69.1370 -0.7668 -1.8775 1.0217

JOB |

Energies

Energy Value Units
SCF Done: -466.391168501 Eh
Zero-point correction 0.252646 Eh
Thermal correction to Energy 0.267134 Eh
Thermal correction to Enthalpy 0.268078 Eh
Thermal correction to Gibbs Free Energy 0.210778 Eh
Sum of electronic and zero-point Energies -466.138522 Eh
Sum of electronic and thermal Energies -466.124034 Eh
Sum of electronic and thermal Enthalpies -466.123090 Eh
Sum of electronic and thermal Free Energies -466.180391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 1.1708 0.7766 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3260 -68.4824 -69.1344 -0.7243 1.7760 -1.0628

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