GENERAL INFO

Title: 000180017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 3
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: -1072.20413892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5334 -0.9048 -1.8324 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9788 -128.0061 -157.0153 1.9125 10.9472 -9.0521

JOB |

Energies

Energy Value Units
SCF Done: -1072.20415364 Eh
Zero-point correction 0.317173 Eh
Thermal correction to Energy 0.336049 Eh
Thermal correction to Enthalpy 0.336993 Eh
Thermal correction to Gibbs Free Energy 0.270483 Eh
Sum of electronic and zero-point Energies -1071.886980 Eh
Sum of electronic and thermal Energies -1071.868105 Eh
Sum of electronic and thermal Enthalpies -1071.867161 Eh
Sum of electronic and thermal Free Energies -1071.933671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5344 0.9217 -1.8237 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7709 -128.1168 -156.8751 1.9251 -10.5812 9.2369

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