GENERAL INFO

Title: 000290075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O6
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: -953.934567199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5926 -0.2081 1.1260 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8704 -93.8328 -115.9256 -8.6339 2.7948 0.3527

JOB |

Energies

Energy Value Units
SCF Done: -953.934535093 Eh
Zero-point correction 0.248670 Eh
Thermal correction to Energy 0.268240 Eh
Thermal correction to Enthalpy 0.269184 Eh
Thermal correction to Gibbs Free Energy 0.198189 Eh
Sum of electronic and zero-point Energies -953.685866 Eh
Sum of electronic and thermal Energies -953.666295 Eh
Sum of electronic and thermal Enthalpies -953.665351 Eh
Sum of electronic and thermal Free Energies -953.736346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6317 -0.2858 -0.9721 3.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3639 -93.9811 -115.1591 8.6873 1.7033 -3.2214

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