GENERAL INFO

Title: 000070700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46895
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: -580.841428374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 2.7391 -1.0053 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0757 -80.6362 -88.6359 1.2178 3.8434 -2.8746

JOB |

Energies

Energy Value Units
SCF Done: -580.841329904 Eh
Zero-point correction 0.284424 Eh
Thermal correction to Energy 0.300608 Eh
Thermal correction to Enthalpy 0.301552 Eh
Thermal correction to Gibbs Free Energy 0.240811 Eh
Sum of electronic and zero-point Energies -580.556906 Eh
Sum of electronic and thermal Energies -580.540722 Eh
Sum of electronic and thermal Enthalpies -580.539778 Eh
Sum of electronic and thermal Free Energies -580.600519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 -0.0087 2.9175 2.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4106 -89.2120 -81.0715 -4.6841 -0.0512 -0.0423

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