GENERAL INFO

Title: 000067441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.675938295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8865 -1.4020 0.4449 2.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3491 -75.9438 -73.3701 5.4830 -2.5768 0.0547

JOB |

Energies

Energy Value Units
SCF Done: -505.675951691 Eh
Zero-point correction 0.290740 Eh
Thermal correction to Energy 0.302470 Eh
Thermal correction to Enthalpy 0.303414 Eh
Thermal correction to Gibbs Free Energy 0.253656 Eh
Sum of electronic and zero-point Energies -505.385212 Eh
Sum of electronic and thermal Energies -505.373482 Eh
Sum of electronic and thermal Enthalpies -505.372538 Eh
Sum of electronic and thermal Free Energies -505.422295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8798 1.4101 -0.4461 2.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3763 -75.9363 -73.4453 -5.5558 2.6481 0.0995

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