GENERAL INFO

Title: 000086753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.426429538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4865 1.5740 1.1022 1.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2605 -65.0381 -70.0833 5.2598 4.4657 1.6344

JOB |

Energies

Energy Value Units
SCF Done: -466.426431370 Eh
Zero-point correction 0.257834 Eh
Thermal correction to Energy 0.270455 Eh
Thermal correction to Enthalpy 0.271399 Eh
Thermal correction to Gibbs Free Energy 0.219304 Eh
Sum of electronic and zero-point Energies -466.168598 Eh
Sum of electronic and thermal Energies -466.155977 Eh
Sum of electronic and thermal Enthalpies -466.155033 Eh
Sum of electronic and thermal Free Energies -466.207127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 -1.5681 1.1077 1.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2190 -65.0422 -70.1515 5.1079 -4.3850 -1.6034

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