GENERAL INFO

Title: 000182357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O5
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: -878.759021364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8215 4.8375 -1.2168 5.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4151 -112.2136 -105.7916 -7.4216 2.9246 3.9471

JOB |

Energies

Energy Value Units
SCF Done: -878.759031335 Eh
Zero-point correction 0.245156 Eh
Thermal correction to Energy 0.262329 Eh
Thermal correction to Enthalpy 0.263274 Eh
Thermal correction to Gibbs Free Energy 0.200761 Eh
Sum of electronic and zero-point Energies -878.513875 Eh
Sum of electronic and thermal Energies -878.496702 Eh
Sum of electronic and thermal Enthalpies -878.495758 Eh
Sum of electronic and thermal Free Energies -878.558270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5775 4.8100 1.4437 5.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8345 -113.2235 -106.0691 5.0955 3.5856 -4.4133

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