GENERAL INFO

Title: 000254343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O6
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: -1145.36663827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8840 -3.1135 5.3129 6.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6245 -136.0039 -148.0811 -6.0284 -17.8803 3.1275

JOB |

Energies

Energy Value Units
SCF Done: -1145.36667868 Eh
Zero-point correction 0.300721 Eh
Thermal correction to Energy 0.323149 Eh
Thermal correction to Enthalpy 0.324093 Eh
Thermal correction to Gibbs Free Energy 0.248354 Eh
Sum of electronic and zero-point Energies -1145.065958 Eh
Sum of electronic and thermal Energies -1145.043529 Eh
Sum of electronic and thermal Enthalpies -1145.042585 Eh
Sum of electronic and thermal Free Energies -1145.118325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7260 -2.2337 -5.7609 6.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6026 -135.6991 -151.3060 8.0142 -16.7371 -1.0546

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