GENERAL INFO

Title: 000093674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.800049344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1748 0.8854 0.8680 1.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5032 -76.8723 -78.8215 -1.1056 1.2550 -2.7195

JOB |

Energies

Energy Value Units
SCF Done: -542.800001819 Eh
Zero-point correction 0.281419 Eh
Thermal correction to Energy 0.296485 Eh
Thermal correction to Enthalpy 0.297429 Eh
Thermal correction to Gibbs Free Energy 0.240239 Eh
Sum of electronic and zero-point Energies -542.518583 Eh
Sum of electronic and thermal Energies -542.503517 Eh
Sum of electronic and thermal Enthalpies -542.502573 Eh
Sum of electronic and thermal Free Energies -542.559763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1883 0.7988 -0.9455 1.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3473 -76.4288 -79.4272 1.1641 1.0199 2.4210

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