GENERAL INFO

Title: 000233221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135538
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: -578.676459350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8906 0.4318 -1.2119 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7436 -75.9678 -77.3493 -3.0032 -4.0510 1.4227

JOB |

Energies

Energy Value Units
SCF Done: -578.676399480 Eh
Zero-point correction 0.259155 Eh
Thermal correction to Energy 0.273251 Eh
Thermal correction to Enthalpy 0.274195 Eh
Thermal correction to Gibbs Free Energy 0.219843 Eh
Sum of electronic and zero-point Energies -578.417244 Eh
Sum of electronic and thermal Energies -578.403149 Eh
Sum of electronic and thermal Enthalpies -578.402205 Eh
Sum of electronic and thermal Free Energies -578.456557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 -0.1822 1.3367 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4500 -75.4683 -78.1507 3.7580 2.9791 0.9492

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