GENERAL INFO

Title: 000219891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O10
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: -1335.48733898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 0.6053 -1.3141 1.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3265 -144.6875 -141.1712 -0.4152 -6.2322 7.7225

JOB |

Energies

Energy Value Units
SCF Done: -1335.48735889 Eh
Zero-point correction 0.362481 Eh
Thermal correction to Energy 0.390876 Eh
Thermal correction to Enthalpy 0.391820 Eh
Thermal correction to Gibbs Free Energy 0.301839 Eh
Sum of electronic and zero-point Energies -1335.124878 Eh
Sum of electronic and thermal Energies -1335.096483 Eh
Sum of electronic and thermal Enthalpies -1335.095539 Eh
Sum of electronic and thermal Free Energies -1335.185520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6168 0.0394 -1.3090 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7998 -148.3082 -141.0289 0.4516 -7.5048 -6.4086

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