GENERAL INFO

Title: 000181353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 4
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: -917.834005484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1064 -0.4205 -0.4468 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0515 -98.6645 -122.2977 -5.6654 -2.2024 0.2655

JOB |

Energies

Energy Value Units
SCF Done: -917.833986565 Eh
Zero-point correction 0.259357 Eh
Thermal correction to Energy 0.277734 Eh
Thermal correction to Enthalpy 0.278679 Eh
Thermal correction to Gibbs Free Energy 0.214062 Eh
Sum of electronic and zero-point Energies -917.574630 Eh
Sum of electronic and thermal Energies -917.556252 Eh
Sum of electronic and thermal Enthalpies -917.555308 Eh
Sum of electronic and thermal Free Energies -917.619925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0606 -0.5978 0.6970 5.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7109 -98.4324 -121.6581 6.1186 -3.3584 1.4751

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