GENERAL INFO

Title: 000079745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51104
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: -503.524295233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6907 0.8295 -1.5139 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6759 -71.6355 -68.6240 3.5940 -2.3418 0.3675

JOB |

Energies

Energy Value Units
SCF Done: -503.524290715 Eh
Zero-point correction 0.257926 Eh
Thermal correction to Energy 0.270430 Eh
Thermal correction to Enthalpy 0.271374 Eh
Thermal correction to Gibbs Free Energy 0.218243 Eh
Sum of electronic and zero-point Energies -503.266365 Eh
Sum of electronic and thermal Energies -503.253861 Eh
Sum of electronic and thermal Enthalpies -503.252917 Eh
Sum of electronic and thermal Free Energies -503.306048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6992 0.7908 1.5250 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4331 -71.6816 -68.6618 -3.4940 -2.4594 -0.4667

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