GENERAL INFO

Title: 000254173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O6
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: -1187.02014760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7071 -1.8916 -1.1277 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2409 -134.7429 -145.5959 2.8081 4.1913 5.0200

JOB |

Energies

Energy Value Units
SCF Done: -1187.02009500 Eh
Zero-point correction 0.372297 Eh
Thermal correction to Energy 0.398324 Eh
Thermal correction to Enthalpy 0.399268 Eh
Thermal correction to Gibbs Free Energy 0.313634 Eh
Sum of electronic and zero-point Energies -1186.647798 Eh
Sum of electronic and thermal Energies -1186.621771 Eh
Sum of electronic and thermal Enthalpies -1186.620827 Eh
Sum of electronic and thermal Free Energies -1186.706461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4975 -2.0691 1.1136 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4757 -134.6784 -146.2503 -1.7860 4.0346 -4.1719

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