GENERAL INFO

Title: 000222143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
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: -992.946079878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8692 -1.5502 0.6644 9.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2401 -117.7083 -122.5019 7.2047 3.6304 5.8501

JOB |

Energies

Energy Value Units
SCF Done: -992.946086207 Eh
Zero-point correction 0.262268 Eh
Thermal correction to Energy 0.282099 Eh
Thermal correction to Enthalpy 0.283043 Eh
Thermal correction to Gibbs Free Energy 0.211581 Eh
Sum of electronic and zero-point Energies -992.683818 Eh
Sum of electronic and thermal Energies -992.663987 Eh
Sum of electronic and thermal Enthalpies -992.663043 Eh
Sum of electronic and thermal Free Energies -992.734505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8903 -1.4799 0.5303 9.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7796 -117.5333 -122.3218 6.5851 4.8033 5.6238

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