GENERAL INFO

Title: 000105510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86740
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: -542.778925620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9615 3.6272 1.0553 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6039 -74.2423 -82.0853 11.9258 3.0707 -1.0219

JOB |

Energies

Energy Value Units
SCF Done: -542.778939160 Eh
Zero-point correction 0.282653 Eh
Thermal correction to Energy 0.298330 Eh
Thermal correction to Enthalpy 0.299274 Eh
Thermal correction to Gibbs Free Energy 0.237410 Eh
Sum of electronic and zero-point Energies -542.496287 Eh
Sum of electronic and thermal Energies -542.480609 Eh
Sum of electronic and thermal Enthalpies -542.479665 Eh
Sum of electronic and thermal Free Energies -542.541529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0724 2.1637 3.0600 3.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5879 -81.7121 -75.8782 -7.2111 -10.2454 1.1935

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