GENERAL INFO

Title: 000158144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1374.64227148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8795 -0.8167 2.4792 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4134 -161.0082 -152.4593 5.0087 -8.6050 8.8505

JOB |

Energies

Energy Value Units
SCF Done: -1374.64231791 Eh
Zero-point correction 0.397621 Eh
Thermal correction to Energy 0.424431 Eh
Thermal correction to Enthalpy 0.425375 Eh
Thermal correction to Gibbs Free Energy 0.339625 Eh
Sum of electronic and zero-point Energies -1374.244697 Eh
Sum of electronic and thermal Energies -1374.217887 Eh
Sum of electronic and thermal Enthalpies -1374.216943 Eh
Sum of electronic and thermal Free Energies -1374.302693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7322 0.8246 -2.5244 2.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6475 -161.0853 -153.3214 -4.9145 8.7358 9.0638

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