GENERAL INFO

Title: 000219985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O7
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: -1188.39226824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9496 1.8147 2.4849 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0104 -130.9946 -137.5701 -0.5505 7.2879 -3.1431

JOB |

Energies

Energy Value Units
SCF Done: -1188.39215195 Eh
Zero-point correction 0.410164 Eh
Thermal correction to Energy 0.436845 Eh
Thermal correction to Enthalpy 0.437789 Eh
Thermal correction to Gibbs Free Energy 0.351313 Eh
Sum of electronic and zero-point Energies -1187.981988 Eh
Sum of electronic and thermal Energies -1187.955307 Eh
Sum of electronic and thermal Enthalpies -1187.954363 Eh
Sum of electronic and thermal Free Energies -1188.040839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4218 2.0563 2.6493 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4113 -131.8240 -134.1677 -2.6832 -2.8730 -3.9272

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