GENERAL INFO

Title: 000291975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181454
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: -577.500785794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5149 -0.6028 -2.4573 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3124 -79.5557 -74.0275 4.7260 1.9978 0.2731

JOB |

Energies

Energy Value Units
SCF Done: -577.500782096 Eh
Zero-point correction 0.235452 Eh
Thermal correction to Energy 0.250518 Eh
Thermal correction to Enthalpy 0.251462 Eh
Thermal correction to Gibbs Free Energy 0.190531 Eh
Sum of electronic and zero-point Energies -577.265330 Eh
Sum of electronic and thermal Energies -577.250264 Eh
Sum of electronic and thermal Enthalpies -577.249320 Eh
Sum of electronic and thermal Free Energies -577.310251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5548 0.4013 -2.4732 2.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4332 -78.9893 -74.8536 5.8715 -2.0104 0.1027

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