GENERAL INFO

Title: 000023196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16233
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: -503.532033159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 -0.2386 0.4853 0.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2375 -77.2884 -67.9745 0.2653 1.0764 -0.4573

JOB |

Energies

Energy Value Units
SCF Done: -503.532035736 Eh
Zero-point correction 0.255384 Eh
Thermal correction to Energy 0.268728 Eh
Thermal correction to Enthalpy 0.269672 Eh
Thermal correction to Gibbs Free Energy 0.215803 Eh
Sum of electronic and zero-point Energies -503.276652 Eh
Sum of electronic and thermal Energies -503.263308 Eh
Sum of electronic and thermal Enthalpies -503.262364 Eh
Sum of electronic and thermal Free Energies -503.316233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8065 0.1252 0.5329 0.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1977 -77.0024 -68.3174 0.5939 -0.9381 -1.6426

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