GENERAL INFO

Title: 000220112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.526391541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0557 1.3939 1.1906 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9058 -69.7539 -70.8147 3.5356 0.2728 4.0357

JOB |

Energies

Energy Value Units
SCF Done: -503.526239979 Eh
Zero-point correction 0.257809 Eh
Thermal correction to Energy 0.270279 Eh
Thermal correction to Enthalpy 0.271223 Eh
Thermal correction to Gibbs Free Energy 0.217705 Eh
Sum of electronic and zero-point Energies -503.268431 Eh
Sum of electronic and thermal Energies -503.255961 Eh
Sum of electronic and thermal Enthalpies -503.255017 Eh
Sum of electronic and thermal Free Energies -503.308535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0836 1.5226 0.9914 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8123 -68.7051 -72.3334 -1.1001 -3.3253 3.3101

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