GENERAL INFO

Title: 000097896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62351
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: -580.870759002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0364 -0.0004 -1.2104 1.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4592 -76.8116 -85.2393 -0.1494 -0.7024 1.7762

JOB |

Energies

Energy Value Units
SCF Done: -580.870762642 Eh
Zero-point correction 0.291145 Eh
Thermal correction to Energy 0.305671 Eh
Thermal correction to Enthalpy 0.306615 Eh
Thermal correction to Gibbs Free Energy 0.249675 Eh
Sum of electronic and zero-point Energies -580.579617 Eh
Sum of electronic and thermal Energies -580.565092 Eh
Sum of electronic and thermal Enthalpies -580.564148 Eh
Sum of electronic and thermal Free Energies -580.621088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 0.0003 -1.2108 1.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4824 -76.8142 -85.2382 -0.1252 -0.7889 1.7692

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