GENERAL INFO

Title: 000012294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6475
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: -542.804226210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8488 1.6306 -0.1748 1.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2016 -82.2155 -73.7809 -1.8367 0.1475 1.0700

JOB |

Energies

Energy Value Units
SCF Done: -542.804185092 Eh
Zero-point correction 0.282556 Eh
Thermal correction to Energy 0.297619 Eh
Thermal correction to Enthalpy 0.298563 Eh
Thermal correction to Gibbs Free Energy 0.238180 Eh
Sum of electronic and zero-point Energies -542.521629 Eh
Sum of electronic and thermal Energies -542.506566 Eh
Sum of electronic and thermal Enthalpies -542.505622 Eh
Sum of electronic and thermal Free Energies -542.566005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8475 -1.6406 0.0016 1.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1994 -82.4246 -73.6504 1.8501 0.0650 0.1100

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