GENERAL INFO

Title: 000249548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O7
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: -955.404512113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3630 -4.1862 1.2342 4.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3715 -108.7486 -102.5875 2.6304 4.8284 4.7047

JOB |

Energies

Energy Value Units
SCF Done: -955.404540336 Eh
Zero-point correction 0.283359 Eh
Thermal correction to Energy 0.305226 Eh
Thermal correction to Enthalpy 0.306170 Eh
Thermal correction to Gibbs Free Energy 0.228911 Eh
Sum of electronic and zero-point Energies -955.121181 Eh
Sum of electronic and thermal Energies -955.099314 Eh
Sum of electronic and thermal Enthalpies -955.098370 Eh
Sum of electronic and thermal Free Energies -955.175629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8348 -4.1041 -0.8336 4.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1499 -109.5105 -105.1636 1.1673 6.0270 1.9109

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