GENERAL INFO

Title: 000018663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13372
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: -503.307776173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6721 -0.5662 1.1096 2.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7326 -70.4094 -74.1452 0.0863 -0.7271 0.3040

JOB |

Energies

Energy Value Units
SCF Done: -503.307793287 Eh
Zero-point correction 0.240335 Eh
Thermal correction to Energy 0.252973 Eh
Thermal correction to Enthalpy 0.253917 Eh
Thermal correction to Gibbs Free Energy 0.202297 Eh
Sum of electronic and zero-point Energies -503.067459 Eh
Sum of electronic and thermal Energies -503.054821 Eh
Sum of electronic and thermal Enthalpies -503.053876 Eh
Sum of electronic and thermal Free Energies -503.105497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6415 0.5000 1.1845 2.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3653 -70.4104 -74.1619 -0.1042 0.7214 -0.2025

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