GENERAL INFO

Title: 000290076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O6
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: -1032.41356118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8568 -2.7942 1.3367 3.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9731 -112.9523 -127.3090 -7.9563 2.8855 0.2751

JOB |

Energies

Energy Value Units
SCF Done: -1032.41349598 Eh
Zero-point correction 0.303555 Eh
Thermal correction to Energy 0.326651 Eh
Thermal correction to Enthalpy 0.327595 Eh
Thermal correction to Gibbs Free Energy 0.248147 Eh
Sum of electronic and zero-point Energies -1032.109941 Eh
Sum of electronic and thermal Energies -1032.086845 Eh
Sum of electronic and thermal Enthalpies -1032.085901 Eh
Sum of electronic and thermal Free Energies -1032.165349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5630 2.6699 -1.6992 3.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5077 -115.0399 -127.0990 5.4320 -4.2706 -1.0786

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