GENERAL INFO

Title: 000079563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51350
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: -917.811908222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -1.2180 0.8708 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1071 -110.0035 -114.7538 6.0423 3.7078 1.8052

JOB |

Energies

Energy Value Units
SCF Done: -917.811875435 Eh
Zero-point correction 0.261678 Eh
Thermal correction to Energy 0.278026 Eh
Thermal correction to Enthalpy 0.278971 Eh
Thermal correction to Gibbs Free Energy 0.214493 Eh
Sum of electronic and zero-point Energies -917.550198 Eh
Sum of electronic and thermal Energies -917.533849 Eh
Sum of electronic and thermal Enthalpies -917.532905 Eh
Sum of electronic and thermal Free Energies -917.597382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4891 1.2790 0.7821 1.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0842 -110.1843 -114.5300 5.7648 -4.0397 -2.0607

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