GENERAL INFO

Title: 000136644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
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: -504.404910395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4621 -0.6911 1.0617 1.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2264 -70.6377 -72.7814 1.3528 1.1365 2.4683

JOB |

Energies

Energy Value Units
SCF Done: -504.404879412 Eh
Zero-point correction 0.258083 Eh
Thermal correction to Energy 0.273966 Eh
Thermal correction to Enthalpy 0.274911 Eh
Thermal correction to Gibbs Free Energy 0.212363 Eh
Sum of electronic and zero-point Energies -504.146797 Eh
Sum of electronic and thermal Energies -504.130913 Eh
Sum of electronic and thermal Enthalpies -504.129969 Eh
Sum of electronic and thermal Free Energies -504.192516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4642 0.6503 1.0862 1.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2282 -70.2555 -73.1208 1.3996 -0.8644 -2.4173

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