GENERAL INFO

Title: 000034710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.526548812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0103 1.3601 -2.4203 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2413 -67.3930 -69.1208 -0.8242 6.3824 -0.4516

JOB |

Energies

Energy Value Units
SCF Done: -503.526549057 Eh
Zero-point correction 0.256120 Eh
Thermal correction to Energy 0.269190 Eh
Thermal correction to Enthalpy 0.270134 Eh
Thermal correction to Gibbs Free Energy 0.216655 Eh
Sum of electronic and zero-point Energies -503.270429 Eh
Sum of electronic and thermal Energies -503.257360 Eh
Sum of electronic and thermal Enthalpies -503.256415 Eh
Sum of electronic and thermal Free Energies -503.309894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0446 -1.4962 2.3235 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0377 -67.4140 -69.3892 1.2752 -6.3794 -0.1742

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