GENERAL INFO

Title: 000080505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50595
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: -542.775249049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6496 0.9395 1.4420 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1241 -77.9550 -75.0508 -5.3498 -3.3086 -0.4086

JOB |

Energies

Energy Value Units
SCF Done: -542.775232489 Eh
Zero-point correction 0.285986 Eh
Thermal correction to Energy 0.299827 Eh
Thermal correction to Enthalpy 0.300771 Eh
Thermal correction to Gibbs Free Energy 0.244301 Eh
Sum of electronic and zero-point Energies -542.489247 Eh
Sum of electronic and thermal Energies -542.475405 Eh
Sum of electronic and thermal Enthalpies -542.474461 Eh
Sum of electronic and thermal Free Energies -542.530932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6496 0.8977 1.4684 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9070 -77.9572 -75.1036 -5.2856 -3.5401 -0.5181

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