GENERAL INFO

Title: 000085712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54077
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: -466.398049887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7223 0.1742 -0.5465 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3179 -64.0204 -70.6426 1.8364 -0.0657 0.4990

JOB |

Energies

Energy Value Units
SCF Done: -466.397998965 Eh
Zero-point correction 0.254660 Eh
Thermal correction to Energy 0.267523 Eh
Thermal correction to Enthalpy 0.268467 Eh
Thermal correction to Gibbs Free Energy 0.215872 Eh
Sum of electronic and zero-point Energies -466.143339 Eh
Sum of electronic and thermal Energies -466.130476 Eh
Sum of electronic and thermal Enthalpies -466.129532 Eh
Sum of electronic and thermal Free Energies -466.182127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7103 0.5783 -0.1860 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0638 -68.1253 -66.4109 1.0133 0.9174 3.2988

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