GENERAL INFO

Title: 000110701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.423423035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5282 2.4343 3.0108 5.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3740 -73.3586 -72.6572 5.3724 6.8863 -2.6645

JOB |

Energies

Energy Value Units
SCF Done: -540.423423497 Eh
Zero-point correction 0.240857 Eh
Thermal correction to Energy 0.252781 Eh
Thermal correction to Enthalpy 0.253726 Eh
Thermal correction to Gibbs Free Energy 0.204208 Eh
Sum of electronic and zero-point Energies -540.182567 Eh
Sum of electronic and thermal Energies -540.170642 Eh
Sum of electronic and thermal Enthalpies -540.169698 Eh
Sum of electronic and thermal Free Energies -540.219215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5182 2.5638 2.9134 5.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8566 -73.6404 -72.4097 5.8774 6.8300 -2.6967

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