GENERAL INFO

Title: 000096468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64303
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: -917.858823958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 -2.0825 0.0361 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7810 -107.4222 -112.9139 0.0679 -1.5032 -0.1518

JOB |

Energies

Energy Value Units
SCF Done: -917.858931041 Eh
Zero-point correction 0.261050 Eh
Thermal correction to Energy 0.278850 Eh
Thermal correction to Enthalpy 0.279795 Eh
Thermal correction to Gibbs Free Energy 0.212803 Eh
Sum of electronic and zero-point Energies -917.597881 Eh
Sum of electronic and thermal Energies -917.580081 Eh
Sum of electronic and thermal Enthalpies -917.579137 Eh
Sum of electronic and thermal Free Energies -917.646128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 -2.0842 0.0069 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4622 -106.9245 -113.2273 -0.0908 -0.7476 -0.0023

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