GENERAL INFO

Title: 000285868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O6
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: -1189.45714572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9368 -4.1378 -0.6362 5.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8261 -149.2211 -141.4842 -5.1928 -1.5670 -3.5951

JOB |

Energies

Energy Value Units
SCF Done: -1189.45672409 Eh
Zero-point correction 0.423284 Eh
Thermal correction to Energy 0.445921 Eh
Thermal correction to Enthalpy 0.446865 Eh
Thermal correction to Gibbs Free Energy 0.370225 Eh
Sum of electronic and zero-point Energies -1189.033440 Eh
Sum of electronic and thermal Energies -1189.010803 Eh
Sum of electronic and thermal Enthalpies -1189.009859 Eh
Sum of electronic and thermal Free Energies -1189.086499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3682 3.7594 0.8201 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1846 -148.6271 -141.6448 7.7842 1.7502 -3.4659

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