GENERAL INFO

Title: 000103857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 9
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: -1221.05968561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5293 -1.8840 1.0558 3.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3402 -127.4940 -125.8977 -0.2572 7.2468 -15.3383

JOB |

Energies

Energy Value Units
SCF Done: -1221.05965633 Eh
Zero-point correction 0.331484 Eh
Thermal correction to Energy 0.357997 Eh
Thermal correction to Enthalpy 0.358942 Eh
Thermal correction to Gibbs Free Energy 0.268227 Eh
Sum of electronic and zero-point Energies -1220.728172 Eh
Sum of electronic and thermal Energies -1220.701659 Eh
Sum of electronic and thermal Enthalpies -1220.700715 Eh
Sum of electronic and thermal Free Energies -1220.791429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3986 -1.8656 -1.3521 3.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4716 -111.9371 -140.0713 -5.8255 2.7110 4.0183

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