GENERAL INFO

Title: 000290662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.259724496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 -2.8374 -1.0748 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2677 -74.7548 -66.7487 1.2817 0.0289 -2.4993

JOB |

Energies

Energy Value Units
SCF Done: -465.259736607 Eh
Zero-point correction 0.239190 Eh
Thermal correction to Energy 0.249467 Eh
Thermal correction to Enthalpy 0.250412 Eh
Thermal correction to Gibbs Free Energy 0.202928 Eh
Sum of electronic and zero-point Energies -465.020546 Eh
Sum of electronic and thermal Energies -465.010269 Eh
Sum of electronic and thermal Enthalpies -465.009325 Eh
Sum of electronic and thermal Free Energies -465.056809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0891 -2.8572 1.0938 3.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2422 -74.8098 -66.8246 -1.0730 0.0225 2.6119

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