GENERAL INFO

Title: 000233735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.742259803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6431 -0.5029 -3.0408 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9746 -74.4902 -85.1804 0.4137 6.9902 0.4791

JOB |

Energies

Energy Value Units
SCF Done: -542.742215096 Eh
Zero-point correction 0.282004 Eh
Thermal correction to Energy 0.296677 Eh
Thermal correction to Enthalpy 0.297621 Eh
Thermal correction to Gibbs Free Energy 0.239995 Eh
Sum of electronic and zero-point Energies -542.460211 Eh
Sum of electronic and thermal Energies -542.445538 Eh
Sum of electronic and thermal Enthalpies -542.444594 Eh
Sum of electronic and thermal Free Energies -542.502220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0205 -2.9389 -0.4858 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1817 -81.3260 -75.6459 8.1893 2.4245 -2.7862

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