GENERAL INFO

Title: 000236117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O8
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: -1258.85587122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7670 -4.9440 1.4635 8.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0693 -159.0136 -151.8377 27.5937 6.3218 1.4792

JOB |

Energies

Energy Value Units
SCF Done: -1258.85579871 Eh
Zero-point correction 0.327971 Eh
Thermal correction to Energy 0.350704 Eh
Thermal correction to Enthalpy 0.351649 Eh
Thermal correction to Gibbs Free Energy 0.272610 Eh
Sum of electronic and zero-point Energies -1258.527827 Eh
Sum of electronic and thermal Energies -1258.505094 Eh
Sum of electronic and thermal Enthalpies -1258.504150 Eh
Sum of electronic and thermal Free Energies -1258.583188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9128 -6.0970 -0.5081 8.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2479 -165.7089 -153.3083 18.0260 13.5337 -4.9277

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