GENERAL INFO

Title: 000188547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117719
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: -1264.54531115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5026 -3.9705 2.4926 4.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8674 -142.3289 -154.5665 -7.3876 -6.8891 6.3397

JOB |

Energies

Energy Value Units
SCF Done: -1264.54526713 Eh
Zero-point correction 0.422552 Eh
Thermal correction to Energy 0.449064 Eh
Thermal correction to Enthalpy 0.450008 Eh
Thermal correction to Gibbs Free Energy 0.365996 Eh
Sum of electronic and zero-point Energies -1264.122715 Eh
Sum of electronic and thermal Energies -1264.096203 Eh
Sum of electronic and thermal Enthalpies -1264.095259 Eh
Sum of electronic and thermal Free Energies -1264.179271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 -2.7698 -3.7287 4.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4504 -138.5930 -157.3505 7.6451 -4.3387 -0.3414

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