GENERAL INFO

Title: 000287672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O6
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: -1188.26560530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6066 -1.4039 -0.3584 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9723 -147.2448 -141.3840 4.7427 14.6231 -10.1505

JOB |

Energies

Energy Value Units
SCF Done: -1188.26555755 Eh
Zero-point correction 0.395344 Eh
Thermal correction to Energy 0.421776 Eh
Thermal correction to Enthalpy 0.422720 Eh
Thermal correction to Gibbs Free Energy 0.335441 Eh
Sum of electronic and zero-point Energies -1187.870214 Eh
Sum of electronic and thermal Energies -1187.843782 Eh
Sum of electronic and thermal Enthalpies -1187.842838 Eh
Sum of electronic and thermal Free Energies -1187.930116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6827 1.0190 -0.8118 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3789 -139.2594 -149.4164 -1.3953 -14.5081 10.2782

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