GENERAL INFO

Title: 000010550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7532
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: -466.414399633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8755 -1.5592 -0.5461 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6912 -73.6782 -68.8724 0.9697 -0.9018 -0.5293

JOB |

Energies

Energy Value Units
SCF Done: -466.414394973 Eh
Zero-point correction 0.257243 Eh
Thermal correction to Energy 0.269527 Eh
Thermal correction to Enthalpy 0.270471 Eh
Thermal correction to Gibbs Free Energy 0.219963 Eh
Sum of electronic and zero-point Energies -466.157152 Eh
Sum of electronic and thermal Energies -466.144868 Eh
Sum of electronic and thermal Enthalpies -466.143924 Eh
Sum of electronic and thermal Free Energies -466.194432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8526 1.5651 -0.5647 1.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6620 -73.7727 -68.8838 1.1124 0.8181 0.5763

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