GENERAL INFO

Title: 000107024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86227
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: -504.481271326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9316 -1.6998 1.4622 2.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6364 -71.1564 -75.4084 3.6415 -4.5125 1.0446

JOB |

Energies

Energy Value Units
SCF Done: -504.481255189 Eh
Zero-point correction 0.262210 Eh
Thermal correction to Energy 0.275265 Eh
Thermal correction to Enthalpy 0.276209 Eh
Thermal correction to Gibbs Free Energy 0.224822 Eh
Sum of electronic and zero-point Energies -504.219045 Eh
Sum of electronic and thermal Energies -504.205990 Eh
Sum of electronic and thermal Enthalpies -504.205046 Eh
Sum of electronic and thermal Free Energies -504.256433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9382 -1.6010 -1.5616 2.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4107 -70.9514 -75.7197 -3.1560 -4.6913 -0.9331

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