GENERAL INFO

Title: 000242196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O7
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: -1224.13171686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4576 -0.1083 -1.6300 3.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0447 -145.7772 -139.3377 19.0765 -5.0966 -7.4557

JOB |

Energies

Energy Value Units
SCF Done: -1224.13163251 Eh
Zero-point correction 0.372978 Eh
Thermal correction to Energy 0.397934 Eh
Thermal correction to Enthalpy 0.398878 Eh
Thermal correction to Gibbs Free Energy 0.317106 Eh
Sum of electronic and zero-point Energies -1223.758654 Eh
Sum of electronic and thermal Energies -1223.733699 Eh
Sum of electronic and thermal Enthalpies -1223.732755 Eh
Sum of electronic and thermal Free Energies -1223.814527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4312 0.1123 -1.6839 3.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4218 -145.4048 -137.5262 19.3419 6.8336 7.2570

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