GENERAL INFO

Title: 000102954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.872311491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 -0.9847 -1.1182 1.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6700 -83.8146 -81.1187 -3.2173 -0.0187 -4.4154

JOB |

Energies

Energy Value Units
SCF Done: -580.872275943 Eh
Zero-point correction 0.290238 Eh
Thermal correction to Energy 0.304790 Eh
Thermal correction to Enthalpy 0.305734 Eh
Thermal correction to Gibbs Free Energy 0.249131 Eh
Sum of electronic and zero-point Energies -580.582038 Eh
Sum of electronic and thermal Energies -580.567486 Eh
Sum of electronic and thermal Enthalpies -580.566542 Eh
Sum of electronic and thermal Free Energies -580.623145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 0.9930 1.1414 1.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2007 -84.1924 -81.2628 2.8581 -0.2727 -4.5098

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