GENERAL INFO

Title: 000073466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1448.55778227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5831 2.7316 -2.7792 4.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1908 -154.8801 -160.4288 -16.6892 16.0712 -5.2296

JOB |

Energies

Energy Value Units
SCF Done: -1448.55778203 Eh
Zero-point correction 0.377686 Eh
Thermal correction to Energy 0.405032 Eh
Thermal correction to Enthalpy 0.405976 Eh
Thermal correction to Gibbs Free Energy 0.317783 Eh
Sum of electronic and zero-point Energies -1448.180096 Eh
Sum of electronic and thermal Energies -1448.152750 Eh
Sum of electronic and thermal Enthalpies -1448.151806 Eh
Sum of electronic and thermal Free Energies -1448.239999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5753 2.6997 -2.8175 4.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8761 -155.2446 -160.1520 -17.1161 16.4535 -5.2251

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