GENERAL INFO

Title: 000253336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158286
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: -1104.27595334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0274 -0.4743 1.7244 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5089 -97.0618 -126.6667 -13.6990 6.0511 5.3422

JOB |

Energies

Energy Value Units
SCF Done: -1104.27597111 Eh
Zero-point correction 0.256181 Eh
Thermal correction to Energy 0.278327 Eh
Thermal correction to Enthalpy 0.279271 Eh
Thermal correction to Gibbs Free Energy 0.202796 Eh
Sum of electronic and zero-point Energies -1104.019790 Eh
Sum of electronic and thermal Energies -1103.997644 Eh
Sum of electronic and thermal Enthalpies -1103.996700 Eh
Sum of electronic and thermal Free Energies -1104.073175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 1.2426 -1.6288 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6998 -118.4205 -125.0050 -7.5485 5.4521 7.3691

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