GENERAL INFO

Title: 000298688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187287
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: -576.298211980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0898 0.3504 -1.7418 3.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6906 -81.7849 -68.5242 13.1027 -2.1487 -0.2077

JOB |

Energies

Energy Value Units
SCF Done: -576.298238426 Eh
Zero-point correction 0.214129 Eh
Thermal correction to Energy 0.227301 Eh
Thermal correction to Enthalpy 0.228245 Eh
Thermal correction to Gibbs Free Energy 0.175529 Eh
Sum of electronic and zero-point Energies -576.084109 Eh
Sum of electronic and thermal Energies -576.070938 Eh
Sum of electronic and thermal Enthalpies -576.069993 Eh
Sum of electronic and thermal Free Energies -576.122709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0858 0.6629 1.6552 3.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0247 -84.7632 -68.2139 -12.1800 -2.1751 -0.0502

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