GENERAL INFO

Title: 000012741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10588
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: -467.645987288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 -3.0928 -0.0445 3.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8914 -75.1396 -68.7161 -13.1320 -0.1860 -0.1310

JOB |

Energies

Energy Value Units
SCF Done: -467.645987382 Eh
Zero-point correction 0.277540 Eh
Thermal correction to Energy 0.291660 Eh
Thermal correction to Enthalpy 0.292604 Eh
Thermal correction to Gibbs Free Energy 0.234887 Eh
Sum of electronic and zero-point Energies -467.368448 Eh
Sum of electronic and thermal Energies -467.354328 Eh
Sum of electronic and thermal Enthalpies -467.353383 Eh
Sum of electronic and thermal Free Energies -467.411100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2716 -3.0959 0.0006 3.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6869 -75.4856 -68.7137 -13.3856 0.0108 0.0009

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