GENERAL INFO

Title: 000136670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.645825154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6424 2.4877 -1.1761 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2239 -74.8632 -71.1708 1.3912 -0.2674 2.2189

JOB |

Energies

Energy Value Units
SCF Done: -467.645815241 Eh
Zero-point correction 0.275953 Eh
Thermal correction to Energy 0.290565 Eh
Thermal correction to Enthalpy 0.291510 Eh
Thermal correction to Gibbs Free Energy 0.235594 Eh
Sum of electronic and zero-point Energies -467.369862 Eh
Sum of electronic and thermal Energies -467.355250 Eh
Sum of electronic and thermal Enthalpies -467.354306 Eh
Sum of electronic and thermal Free Energies -467.410222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 2.7468 -0.0063 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1798 -75.9525 -70.1394 1.3395 0.2630 -0.3066

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