GENERAL INFO

Title: 000008164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5499
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: -542.803505331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4465 1.6724 0.0177 2.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3522 -80.0840 -73.7246 -12.0466 -0.1374 -0.0320

JOB |

Energies

Energy Value Units
SCF Done: -542.803506008 Eh
Zero-point correction 0.282568 Eh
Thermal correction to Energy 0.297707 Eh
Thermal correction to Enthalpy 0.298651 Eh
Thermal correction to Gibbs Free Energy 0.237914 Eh
Sum of electronic and zero-point Energies -542.520938 Eh
Sum of electronic and thermal Energies -542.505799 Eh
Sum of electronic and thermal Enthalpies -542.504855 Eh
Sum of electronic and thermal Free Energies -542.565592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4383 -1.6795 -0.0035 2.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5125 -80.2529 -73.7247 12.2323 0.0262 0.0101

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