GENERAL INFO

Title: 000225828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134350
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: -578.680083345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3329 0.3246 -0.0117 1.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1481 -72.4822 -79.7462 -3.4406 -6.2637 -2.3613

JOB |

Energies

Energy Value Units
SCF Done: -578.680090016 Eh
Zero-point correction 0.258501 Eh
Thermal correction to Energy 0.274096 Eh
Thermal correction to Enthalpy 0.275040 Eh
Thermal correction to Gibbs Free Energy 0.212872 Eh
Sum of electronic and zero-point Energies -578.421589 Eh
Sum of electronic and thermal Energies -578.405994 Eh
Sum of electronic and thermal Enthalpies -578.405050 Eh
Sum of electronic and thermal Free Energies -578.467218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3213 0.2738 -0.2491 1.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2343 -73.6511 -78.7515 -2.3497 -6.6614 -3.4959

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