GENERAL INFO

Title: 000110049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89146
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: -542.766096257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0075 0.4707 0.1588 1.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4910 -79.1185 -76.1170 -4.1192 -1.7525 3.4350

JOB |

Energies

Energy Value Units
SCF Done: -542.766067863 Eh
Zero-point correction 0.284743 Eh
Thermal correction to Energy 0.299129 Eh
Thermal correction to Enthalpy 0.300074 Eh
Thermal correction to Gibbs Free Energy 0.241304 Eh
Sum of electronic and zero-point Energies -542.481325 Eh
Sum of electronic and thermal Energies -542.466938 Eh
Sum of electronic and thermal Enthalpies -542.465994 Eh
Sum of electronic and thermal Free Energies -542.524764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0123 0.4720 -0.1194 1.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2973 -78.5790 -76.7600 4.0922 -1.4398 -3.6351

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