GENERAL INFO

Title: 000281953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.582730147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9260 0.4260 1.1174 1.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0653 -80.5230 -74.9659 -7.8382 6.0349 -0.2479

JOB |

Energies

Energy Value Units
SCF Done: -579.582737968 Eh
Zero-point correction 0.268092 Eh
Thermal correction to Energy 0.281373 Eh
Thermal correction to Enthalpy 0.282317 Eh
Thermal correction to Gibbs Free Energy 0.230388 Eh
Sum of electronic and zero-point Energies -579.314646 Eh
Sum of electronic and thermal Energies -579.301365 Eh
Sum of electronic and thermal Enthalpies -579.300420 Eh
Sum of electronic and thermal Free Energies -579.352350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9117 0.4729 -1.1101 1.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6621 -80.8903 -74.9506 7.7945 6.1634 -0.0994

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