GENERAL INFO

Title: 000058243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 4
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: -806.019397438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8852 -0.5364 -0.0147 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7491 -104.9961 -96.7728 -12.1063 9.2950 0.7404

JOB |

Energies

Energy Value Units
SCF Done: -806.019379205 Eh
Zero-point correction 0.287908 Eh
Thermal correction to Energy 0.305130 Eh
Thermal correction to Enthalpy 0.306074 Eh
Thermal correction to Gibbs Free Energy 0.242210 Eh
Sum of electronic and zero-point Energies -805.731471 Eh
Sum of electronic and thermal Energies -805.714249 Eh
Sum of electronic and thermal Enthalpies -805.713305 Eh
Sum of electronic and thermal Free Energies -805.777169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9466 0.2173 0.0553 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9466 -107.8564 -97.3445 -9.0687 -10.5207 -3.8127

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