GENERAL INFO

Title: 000146881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 2
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: -995.947373356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9376 -0.2272 -0.0515 1.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6264 -114.2594 -144.9141 -10.2918 0.7281 -0.7439

JOB |

Energies

Energy Value Units
SCF Done: -995.947305504 Eh
Zero-point correction 0.290512 Eh
Thermal correction to Energy 0.308496 Eh
Thermal correction to Enthalpy 0.309440 Eh
Thermal correction to Gibbs Free Energy 0.243666 Eh
Sum of electronic and zero-point Energies -995.656793 Eh
Sum of electronic and thermal Energies -995.638810 Eh
Sum of electronic and thermal Enthalpies -995.637866 Eh
Sum of electronic and thermal Free Energies -995.703640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7747 -0.8133 0.0039 1.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5868 -108.0344 -144.9449 0.0779 -0.0475 0.0194

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