GENERAL INFO

Title: 000107269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -467.646739864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 1.0070 0.9409 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6218 -72.9060 -70.2123 1.9093 -1.4555 -1.9540

JOB |

Energies

Energy Value Units
SCF Done: -467.646751594 Eh
Zero-point correction 0.282122 Eh
Thermal correction to Energy 0.294770 Eh
Thermal correction to Enthalpy 0.295714 Eh
Thermal correction to Gibbs Free Energy 0.243362 Eh
Sum of electronic and zero-point Energies -467.364630 Eh
Sum of electronic and thermal Energies -467.351982 Eh
Sum of electronic and thermal Enthalpies -467.351038 Eh
Sum of electronic and thermal Free Energies -467.403390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2255 -0.9783 0.9649 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7687 -72.8003 -70.3256 2.0323 1.3340 2.0283

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