GENERAL INFO

Title: 000259793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.488667059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7426 3.6836 1.0711 4.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2612 -77.5635 -72.0883 16.9919 4.9854 -2.3747

JOB |

Energies

Energy Value Units
SCF Done: -577.488651656 Eh
Zero-point correction 0.235836 Eh
Thermal correction to Energy 0.250578 Eh
Thermal correction to Enthalpy 0.251522 Eh
Thermal correction to Gibbs Free Energy 0.191360 Eh
Sum of electronic and zero-point Energies -577.252815 Eh
Sum of electronic and thermal Energies -577.238074 Eh
Sum of electronic and thermal Enthalpies -577.237130 Eh
Sum of electronic and thermal Free Energies -577.297292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8503 3.7852 -0.0263 4.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6917 -76.7333 -71.2479 17.8555 -0.2260 -0.0092

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