GENERAL INFO

Title: 000052742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1181.30269831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9976 2.2415 3.8883 4.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4213 -140.2447 -144.9179 6.0853 10.6922 -2.6910

JOB |

Energies

Energy Value Units
SCF Done: -1181.30270595 Eh
Zero-point correction 0.273242 Eh
Thermal correction to Energy 0.295125 Eh
Thermal correction to Enthalpy 0.296069 Eh
Thermal correction to Gibbs Free Energy 0.222439 Eh
Sum of electronic and zero-point Energies -1181.029463 Eh
Sum of electronic and thermal Energies -1181.007581 Eh
Sum of electronic and thermal Enthalpies -1181.006636 Eh
Sum of electronic and thermal Free Energies -1181.080267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3081 2.5181 -3.5306 4.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9847 -141.2919 -143.5664 -7.4918 10.5295 3.1430

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