GENERAL INFO

Title: 000080131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 7
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: -1031.43243773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 1.0568 1.1796 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9712 -133.3937 -112.4307 -7.1706 14.0305 -0.7224

JOB |

Energies

Energy Value Units
SCF Done: -1031.43242954 Eh
Zero-point correction 0.299353 Eh
Thermal correction to Energy 0.318862 Eh
Thermal correction to Enthalpy 0.319806 Eh
Thermal correction to Gibbs Free Energy 0.251040 Eh
Sum of electronic and zero-point Energies -1031.133077 Eh
Sum of electronic and thermal Energies -1031.113568 Eh
Sum of electronic and thermal Enthalpies -1031.112623 Eh
Sum of electronic and thermal Free Energies -1031.181390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0404 0.7034 -1.4189 1.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5608 -130.2392 -115.1057 12.9277 10.4789 6.3180

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