GENERAL INFO

Title: 000093080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 3
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: -578.591597436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5722 -1.6879 -0.6375 3.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0130 -66.5765 -72.8986 -3.1591 -0.5787 -1.7567

JOB |

Energies

Energy Value Units
SCF Done: -578.591593757 Eh
Zero-point correction 0.258361 Eh
Thermal correction to Energy 0.273514 Eh
Thermal correction to Enthalpy 0.274459 Eh
Thermal correction to Gibbs Free Energy 0.212352 Eh
Sum of electronic and zero-point Energies -578.333232 Eh
Sum of electronic and thermal Energies -578.318079 Eh
Sum of electronic and thermal Enthalpies -578.317135 Eh
Sum of electronic and thermal Free Energies -578.379242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5541 -1.6489 0.7936 3.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2486 -66.5229 -73.1742 3.2639 -1.2302 1.5600

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