GENERAL INFO

Title: 000275024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O7
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: -1222.89701978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3607 -3.2013 3.8022 5.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1913 -126.0329 -144.3382 -6.7159 17.6052 6.6280

JOB |

Energies

Energy Value Units
SCF Done: -1222.89705096 Eh
Zero-point correction 0.346872 Eh
Thermal correction to Energy 0.372880 Eh
Thermal correction to Enthalpy 0.373824 Eh
Thermal correction to Gibbs Free Energy 0.288140 Eh
Sum of electronic and zero-point Energies -1222.550179 Eh
Sum of electronic and thermal Energies -1222.524171 Eh
Sum of electronic and thermal Enthalpies -1222.523227 Eh
Sum of electronic and thermal Free Energies -1222.608911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3186 -3.8226 -3.2069 5.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0325 -130.0337 -139.6031 10.5322 15.7701 -9.5214

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