GENERAL INFO

Title: 000142315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76485
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: -466.414020968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2044 -1.5235 -0.8438 1.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3437 -70.7471 -69.1971 4.2233 0.8084 -2.4105

JOB |

Energies

Energy Value Units
SCF Done: -466.413984956 Eh
Zero-point correction 0.257314 Eh
Thermal correction to Energy 0.269469 Eh
Thermal correction to Enthalpy 0.270413 Eh
Thermal correction to Gibbs Free Energy 0.220276 Eh
Sum of electronic and zero-point Energies -466.156671 Eh
Sum of electronic and thermal Energies -466.144516 Eh
Sum of electronic and thermal Enthalpies -466.143572 Eh
Sum of electronic and thermal Free Energies -466.193709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 1.6515 0.5497 1.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3173 -71.6179 -68.4117 -4.2123 0.0082 -2.0009

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