GENERAL INFO

Title: 000091518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 7
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: -1264.54571676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7955 -3.5176 -2.3990 4.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7527 -162.1655 -160.1058 -4.2070 10.4889 3.2563

JOB |

Energies

Energy Value Units
SCF Done: -1264.54577745 Eh
Zero-point correction 0.422587 Eh
Thermal correction to Energy 0.448940 Eh
Thermal correction to Enthalpy 0.449884 Eh
Thermal correction to Gibbs Free Energy 0.366709 Eh
Sum of electronic and zero-point Energies -1264.123191 Eh
Sum of electronic and thermal Energies -1264.096837 Eh
Sum of electronic and thermal Enthalpies -1264.095893 Eh
Sum of electronic and thermal Free Energies -1264.179069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8389 3.6464 2.1816 4.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1651 -161.5952 -159.7483 5.0338 -12.0707 2.5298

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