GENERAL INFO

Title: 000232891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.504525903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 -2.2288 1.0132 2.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8241 -78.2361 -86.3760 1.3952 0.5729 -1.4034

JOB |

Energies

Energy Value Units
SCF Done: -689.504580739 Eh
Zero-point correction 0.225533 Eh
Thermal correction to Energy 0.240079 Eh
Thermal correction to Enthalpy 0.241023 Eh
Thermal correction to Gibbs Free Energy 0.183963 Eh
Sum of electronic and zero-point Energies -689.279048 Eh
Sum of electronic and thermal Energies -689.264502 Eh
Sum of electronic and thermal Enthalpies -689.263557 Eh
Sum of electronic and thermal Free Energies -689.320618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4187 2.1519 1.1320 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0093 -78.2430 -86.2896 1.9339 -0.6918 1.6890

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