GENERAL INFO

Title: 000176920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105315
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: -1144.42363761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1102 -1.5403 -0.4709 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3058 -117.8304 -132.1460 9.3848 -6.8402 9.8128

JOB |

Energies

Energy Value Units
SCF Done: -1144.42365278 Eh
Zero-point correction 0.293049 Eh
Thermal correction to Energy 0.314183 Eh
Thermal correction to Enthalpy 0.315128 Eh
Thermal correction to Gibbs Free Energy 0.243473 Eh
Sum of electronic and zero-point Energies -1144.130604 Eh
Sum of electronic and thermal Energies -1144.109469 Eh
Sum of electronic and thermal Enthalpies -1144.108525 Eh
Sum of electronic and thermal Free Energies -1144.180179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0922 -1.5814 -0.3648 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9293 -116.8947 -133.3955 9.1072 -7.4202 8.9165

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