GENERAL INFO

Title: 000288664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.285504239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -1.4691 -0.9609 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8709 -84.1410 -67.9496 17.8806 3.8280 -4.3786

JOB |

Energies

Energy Value Units
SCF Done: -576.285491432 Eh
Zero-point correction 0.215963 Eh
Thermal correction to Energy 0.228669 Eh
Thermal correction to Enthalpy 0.229614 Eh
Thermal correction to Gibbs Free Energy 0.176084 Eh
Sum of electronic and zero-point Energies -576.069529 Eh
Sum of electronic and thermal Energies -576.056822 Eh
Sum of electronic and thermal Enthalpies -576.055878 Eh
Sum of electronic and thermal Free Energies -576.109408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 -1.3605 1.1249 1.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7703 -86.2039 -69.0981 -16.3731 5.1335 6.5658

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