GENERAL INFO

Title: 000188635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 8
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: -1296.85091660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0768 -5.4372 -0.6941 5.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1564 -164.3251 -136.1128 -7.8545 9.4233 5.1684

JOB |

Energies

Energy Value Units
SCF Done: -1296.85096634 Eh
Zero-point correction 0.330117 Eh
Thermal correction to Energy 0.355903 Eh
Thermal correction to Enthalpy 0.356847 Eh
Thermal correction to Gibbs Free Energy 0.273354 Eh
Sum of electronic and zero-point Energies -1296.520849 Eh
Sum of electronic and thermal Energies -1296.495064 Eh
Sum of electronic and thermal Enthalpies -1296.494119 Eh
Sum of electronic and thermal Free Energies -1296.577613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8167 -5.5645 0.3035 5.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1095 -160.8376 -139.0039 -6.1733 11.0766 9.5699

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