GENERAL INFO

Title: 000104756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1180.08058937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4496 10.2350 0.4278 10.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0125 -146.9212 -128.4939 25.7557 1.1765 -0.4019

JOB |

Energies

Energy Value Units
SCF Done: -1180.08069097 Eh
Zero-point correction 0.257474 Eh
Thermal correction to Energy 0.276694 Eh
Thermal correction to Enthalpy 0.277639 Eh
Thermal correction to Gibbs Free Energy 0.209510 Eh
Sum of electronic and zero-point Energies -1179.823217 Eh
Sum of electronic and thermal Energies -1179.803997 Eh
Sum of electronic and thermal Enthalpies -1179.803052 Eh
Sum of electronic and thermal Free Energies -1179.871181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 10.2317 0.6777 10.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1037 -144.6840 -128.6949 -24.5895 -2.3553 -1.9255

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