GENERAL INFO

Title: 000171817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 7
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: -1144.46846836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1538 -0.5226 -0.9458 3.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0511 -156.1525 -128.2812 3.9417 7.0476 2.5599

JOB |

Energies

Energy Value Units
SCF Done: -1144.46846698 Eh
Zero-point correction 0.293879 Eh
Thermal correction to Energy 0.315212 Eh
Thermal correction to Enthalpy 0.316156 Eh
Thermal correction to Gibbs Free Energy 0.245223 Eh
Sum of electronic and zero-point Energies -1144.174588 Eh
Sum of electronic and thermal Energies -1144.153255 Eh
Sum of electronic and thermal Enthalpies -1144.152311 Eh
Sum of electronic and thermal Free Energies -1144.223244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1502 -0.5484 0.9434 3.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4082 -155.9738 -128.5043 -4.0252 6.7823 -3.3067

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