GENERAL INFO

Title: 000100154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 6
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: -1148.93734177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0689 1.4134 -4.0173 7.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5718 -134.7745 -130.7835 7.2845 14.0280 -6.6558

JOB |

Energies

Energy Value Units
SCF Done: -1148.93740221 Eh
Zero-point correction 0.366157 Eh
Thermal correction to Energy 0.391583 Eh
Thermal correction to Enthalpy 0.392528 Eh
Thermal correction to Gibbs Free Energy 0.309504 Eh
Sum of electronic and zero-point Energies -1148.571245 Eh
Sum of electronic and thermal Energies -1148.545819 Eh
Sum of electronic and thermal Enthalpies -1148.544875 Eh
Sum of electronic and thermal Free Energies -1148.627898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0592 -0.9893 -2.0403 7.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3071 -130.3047 -140.5899 5.1919 -12.1862 5.0955

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