GENERAL INFO

Title: 000011230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7381
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: -466.438015041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6339 0.1972 -1.0541 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0004 -67.9533 -70.9481 1.1034 -3.7871 0.8319

JOB |

Energies

Energy Value Units
SCF Done: -466.438010156 Eh
Zero-point correction 0.257072 Eh
Thermal correction to Energy 0.269653 Eh
Thermal correction to Enthalpy 0.270597 Eh
Thermal correction to Gibbs Free Energy 0.219711 Eh
Sum of electronic and zero-point Energies -466.180938 Eh
Sum of electronic and thermal Energies -466.168357 Eh
Sum of electronic and thermal Enthalpies -466.167413 Eh
Sum of electronic and thermal Free Energies -466.218299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6256 0.2175 -1.0629 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7874 -67.9722 -70.9496 1.0737 -3.6793 0.8599

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