GENERAL INFO

Title: 000243665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147515
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: -578.685681899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5399 -0.1378 0.8814 1.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5367 -78.4831 -71.2727 6.2921 4.0390 0.5758

JOB |

Energies

Energy Value Units
SCF Done: -578.685669306 Eh
Zero-point correction 0.259458 Eh
Thermal correction to Energy 0.274069 Eh
Thermal correction to Enthalpy 0.275013 Eh
Thermal correction to Gibbs Free Energy 0.215441 Eh
Sum of electronic and zero-point Energies -578.426212 Eh
Sum of electronic and thermal Energies -578.411600 Eh
Sum of electronic and thermal Enthalpies -578.410656 Eh
Sum of electronic and thermal Free Energies -578.470228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5656 -0.8280 -0.1747 1.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2883 -71.0145 -79.0091 -4.4425 5.9134 0.2831

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