GENERAL INFO

Title: 000033606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21743
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: -540.374000049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 -1.5151 0.8133 1.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1975 -70.1701 -75.3013 -0.5107 0.5776 1.5222

JOB |

Energies

Energy Value Units
SCF Done: -540.374019240 Eh
Zero-point correction 0.236013 Eh
Thermal correction to Energy 0.250470 Eh
Thermal correction to Enthalpy 0.251414 Eh
Thermal correction to Gibbs Free Energy 0.194599 Eh
Sum of electronic and zero-point Energies -540.138006 Eh
Sum of electronic and thermal Energies -540.123549 Eh
Sum of electronic and thermal Enthalpies -540.122605 Eh
Sum of electronic and thermal Free Energies -540.179420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 1.4745 -0.9535 1.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3643 -69.8845 -75.5225 0.4642 -0.7047 0.9948

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