GENERAL INFO

Title: 000107339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.262523464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4744 1.3538 -1.5919 3.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1671 -74.0872 -70.1506 -6.0002 5.4609 0.9490

JOB |

Energies

Energy Value Units
SCF Done: -503.262519306 Eh
Zero-point correction 0.245341 Eh
Thermal correction to Energy 0.255463 Eh
Thermal correction to Enthalpy 0.256407 Eh
Thermal correction to Gibbs Free Energy 0.209580 Eh
Sum of electronic and zero-point Energies -503.017179 Eh
Sum of electronic and thermal Energies -503.007057 Eh
Sum of electronic and thermal Enthalpies -503.006112 Eh
Sum of electronic and thermal Free Energies -503.052939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4500 1.3232 -1.6540 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0922 -74.0922 -70.3482 -5.9059 5.8193 1.1635

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