GENERAL INFO

Title: 000022965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 6
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: -1030.09767570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7564 3.2591 -0.0562 3.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3536 -123.5245 -120.1080 1.4010 0.0743 -0.4525

JOB |

Energies

Energy Value Units
SCF Done: -1030.09767665 Eh
Zero-point correction 0.261278 Eh
Thermal correction to Energy 0.281598 Eh
Thermal correction to Enthalpy 0.282542 Eh
Thermal correction to Gibbs Free Energy 0.209099 Eh
Sum of electronic and zero-point Energies -1029.836398 Eh
Sum of electronic and thermal Energies -1029.816079 Eh
Sum of electronic and thermal Enthalpies -1029.815135 Eh
Sum of electronic and thermal Free Energies -1029.888578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7987 3.2363 0.0282 3.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2695 -124.1803 -120.1345 -1.0585 0.1596 0.0346

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