GENERAL INFO

Title: 000157140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 11
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: -1567.46298662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1194 1.9743 -1.0337 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1165 -175.4225 -186.3439 -23.1731 -1.1591 0.7837

JOB |

Energies

Energy Value Units
SCF Done: -1567.46298268 Eh
Zero-point correction 0.480707 Eh
Thermal correction to Energy 0.514652 Eh
Thermal correction to Enthalpy 0.515596 Eh
Thermal correction to Gibbs Free Energy 0.411366 Eh
Sum of electronic and zero-point Energies -1566.982276 Eh
Sum of electronic and thermal Energies -1566.948331 Eh
Sum of electronic and thermal Enthalpies -1566.947386 Eh
Sum of electronic and thermal Free Energies -1567.051616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2191 -2.0089 0.8364 2.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4056 -173.2904 -186.0974 23.6876 3.1315 1.7765

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