GENERAL INFO

Title: 000122959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.603767158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5388 -1.6399 0.6241 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1419 -78.1516 -73.9026 -1.0688 -0.9852 3.0199

JOB |

Energies

Energy Value Units
SCF Done: -541.603796154 Eh
Zero-point correction 0.264304 Eh
Thermal correction to Energy 0.276523 Eh
Thermal correction to Enthalpy 0.277467 Eh
Thermal correction to Gibbs Free Energy 0.225727 Eh
Sum of electronic and zero-point Energies -541.339492 Eh
Sum of electronic and thermal Energies -541.327273 Eh
Sum of electronic and thermal Enthalpies -541.326329 Eh
Sum of electronic and thermal Free Energies -541.378069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5637 1.6102 0.6772 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1597 -77.9887 -74.1206 -0.8284 1.0437 -3.1637

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