GENERAL INFO

Title: 000148856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 8
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: -1256.45296605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 2.6259 -2.3842 3.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2115 -127.0814 -146.5692 -2.8633 -2.2246 -1.9027

JOB |

Energies

Energy Value Units
SCF Done: -1256.45293935 Eh
Zero-point correction 0.280343 Eh
Thermal correction to Energy 0.302515 Eh
Thermal correction to Enthalpy 0.303459 Eh
Thermal correction to Gibbs Free Energy 0.229445 Eh
Sum of electronic and zero-point Energies -1256.172596 Eh
Sum of electronic and thermal Energies -1256.150424 Eh
Sum of electronic and thermal Enthalpies -1256.149480 Eh
Sum of electronic and thermal Free Energies -1256.223495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0934 -3.0257 1.8539 3.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0952 -127.5334 -146.3889 2.7236 2.4314 1.6625

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