GENERAL INFO

Title: 000287226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O8
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: -1104.27782817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2709 1.1684 -1.2864 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7106 -107.1552 -121.1703 -8.6376 0.5155 10.4588

JOB |

Energies

Energy Value Units
SCF Done: -1104.27776660 Eh
Zero-point correction 0.256830 Eh
Thermal correction to Energy 0.278695 Eh
Thermal correction to Enthalpy 0.279640 Eh
Thermal correction to Gibbs Free Energy 0.201963 Eh
Sum of electronic and zero-point Energies -1104.020937 Eh
Sum of electronic and thermal Energies -1103.999071 Eh
Sum of electronic and thermal Enthalpies -1103.998127 Eh
Sum of electronic and thermal Free Energies -1104.075803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1362 0.9486 -1.4749 1.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5381 -100.4955 -123.7034 -8.6516 5.8404 5.7327

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