GENERAL INFO

Title: 000243661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147524
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: -576.300932607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 1.5895 0.3113 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2161 -81.2134 -69.8340 -2.9090 -0.1905 2.4854

JOB |

Energies

Energy Value Units
SCF Done: -576.300961076 Eh
Zero-point correction 0.216334 Eh
Thermal correction to Energy 0.228881 Eh
Thermal correction to Enthalpy 0.229825 Eh
Thermal correction to Gibbs Free Energy 0.175949 Eh
Sum of electronic and zero-point Energies -576.084627 Eh
Sum of electronic and thermal Energies -576.072080 Eh
Sum of electronic and thermal Enthalpies -576.071136 Eh
Sum of electronic and thermal Free Energies -576.125012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1688 -1.3153 0.5950 1.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1590 -81.2393 -69.2141 -0.3714 -0.0748 0.7956

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