GENERAL INFO

Title: 000226933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.037837200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 -1.0232 0.9911 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7983 -104.2521 -104.0626 -8.0431 4.6780 -1.3797

JOB |

Energies

Energy Value Units
SCF Done: -806.037838318 Eh
Zero-point correction 0.286199 Eh
Thermal correction to Energy 0.304754 Eh
Thermal correction to Enthalpy 0.305698 Eh
Thermal correction to Gibbs Free Energy 0.236972 Eh
Sum of electronic and zero-point Energies -805.751639 Eh
Sum of electronic and thermal Energies -805.733085 Eh
Sum of electronic and thermal Enthalpies -805.732140 Eh
Sum of electronic and thermal Free Energies -805.800866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3377 -1.0257 -0.9878 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6557 -104.4114 -104.1500 7.5495 4.9328 1.2984

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