GENERAL INFO

Title: 000261532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.667944493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8890 -1.2840 -0.2870 1.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2448 -67.1843 -73.8759 3.4051 3.0917 -0.4784

JOB |

Energies

Energy Value Units
SCF Done: -578.667904679 Eh
Zero-point correction 0.261402 Eh
Thermal correction to Energy 0.275257 Eh
Thermal correction to Enthalpy 0.276201 Eh
Thermal correction to Gibbs Free Energy 0.219739 Eh
Sum of electronic and zero-point Energies -578.406503 Eh
Sum of electronic and thermal Energies -578.392647 Eh
Sum of electronic and thermal Enthalpies -578.391703 Eh
Sum of electronic and thermal Free Energies -578.448166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9873 -1.2141 -0.2683 1.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7609 -66.8630 -73.7814 2.8066 3.0782 -0.2426

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