GENERAL INFO

Title: 000290514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.469492604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7541 -2.0938 -1.0824 3.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3496 -73.1022 -73.9306 -6.4085 -3.0765 -2.0296

JOB |

Energies

Energy Value Units
SCF Done: -504.469480888 Eh
Zero-point correction 0.258718 Eh
Thermal correction to Energy 0.274217 Eh
Thermal correction to Enthalpy 0.275161 Eh
Thermal correction to Gibbs Free Energy 0.216000 Eh
Sum of electronic and zero-point Energies -504.210763 Eh
Sum of electronic and thermal Energies -504.195264 Eh
Sum of electronic and thermal Enthalpies -504.194320 Eh
Sum of electronic and thermal Free Energies -504.253481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5861 -2.3858 0.8738 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5530 -73.9276 -73.6900 6.4808 -2.2641 2.7937

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