GENERAL INFO

Title: 000193101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1189.46828648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0883 2.1287 1.5159 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7836 -173.4653 -145.2704 -21.8474 1.4565 9.1730

JOB |

Energies

Energy Value Units
SCF Done: -1189.46819657 Eh
Zero-point correction 0.418949 Eh
Thermal correction to Energy 0.444646 Eh
Thermal correction to Enthalpy 0.445591 Eh
Thermal correction to Gibbs Free Energy 0.363693 Eh
Sum of electronic and zero-point Energies -1189.049248 Eh
Sum of electronic and thermal Energies -1189.023550 Eh
Sum of electronic and thermal Enthalpies -1189.022606 Eh
Sum of electronic and thermal Free Energies -1189.104503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2214 1.8905 1.5547 4.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3595 -175.8970 -143.7879 -21.5938 -0.9919 5.4976

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