GENERAL INFO

Title: 000091520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 10
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: -1335.30500618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3641 3.1784 -3.2463 5.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4947 -158.8203 -143.7131 -8.9514 -1.9424 1.8641

JOB |

Energies

Energy Value Units
SCF Done: -1335.30497894 Eh
Zero-point correction 0.368213 Eh
Thermal correction to Energy 0.393536 Eh
Thermal correction to Enthalpy 0.394481 Eh
Thermal correction to Gibbs Free Energy 0.312204 Eh
Sum of electronic and zero-point Energies -1334.936766 Eh
Sum of electronic and thermal Energies -1334.911443 Eh
Sum of electronic and thermal Enthalpies -1334.910498 Eh
Sum of electronic and thermal Free Energies -1334.992775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3707 4.0671 -2.0173 5.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6941 -146.5199 -156.4883 1.4308 -9.0638 6.1023

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