GENERAL INFO

Title: 000127619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66552
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: -1264.53280183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9385 -0.8642 0.9163 1.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7055 -153.3821 -160.5187 -3.1460 -7.8159 -13.0669

JOB |

Energies

Energy Value Units
SCF Done: -1264.53272447 Eh
Zero-point correction 0.422627 Eh
Thermal correction to Energy 0.447507 Eh
Thermal correction to Enthalpy 0.448451 Eh
Thermal correction to Gibbs Free Energy 0.369444 Eh
Sum of electronic and zero-point Energies -1264.110097 Eh
Sum of electronic and thermal Energies -1264.085217 Eh
Sum of electronic and thermal Enthalpies -1264.084273 Eh
Sum of electronic and thermal Free Energies -1264.163281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8765 0.9622 0.8796 1.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5201 -152.1409 -161.0768 -4.2081 9.2447 12.0571

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