GENERAL INFO

Title: 000266997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O3
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: -615.555823608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6400 -0.3680 0.7153 1.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3816 -77.9845 -82.1456 10.1894 -7.7529 8.0058

JOB |

Energies

Energy Value Units
SCF Done: -615.555820177 Eh
Zero-point correction 0.245543 Eh
Thermal correction to Energy 0.258767 Eh
Thermal correction to Enthalpy 0.259712 Eh
Thermal correction to Gibbs Free Energy 0.205906 Eh
Sum of electronic and zero-point Energies -615.310277 Eh
Sum of electronic and thermal Energies -615.297053 Eh
Sum of electronic and thermal Enthalpies -615.296109 Eh
Sum of electronic and thermal Free Energies -615.349914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6844 0.2880 0.7099 1.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9373 -80.2868 -82.3375 9.6165 6.6847 -8.9425

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