GENERAL INFO

Title: 000234692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.841581059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9029 0.2732 1.8211 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3114 -82.6918 -80.8079 -0.7459 0.5223 -0.4225

JOB |

Energies

Energy Value Units
SCF Done: -580.841590573 Eh
Zero-point correction 0.291202 Eh
Thermal correction to Energy 0.304886 Eh
Thermal correction to Enthalpy 0.305830 Eh
Thermal correction to Gibbs Free Energy 0.251863 Eh
Sum of electronic and zero-point Energies -580.550389 Eh
Sum of electronic and thermal Energies -580.536704 Eh
Sum of electronic and thermal Enthalpies -580.535760 Eh
Sum of electronic and thermal Free Energies -580.589728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 0.2648 -1.8272 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4257 -82.6912 -80.7727 0.9670 0.5002 0.5357

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