GENERAL INFO

Title: 000135589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -997.088775218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9544 -1.0985 0.2412 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0874 -121.4523 -146.1695 6.2887 -3.2925 -5.8713

JOB |

Energies

Energy Value Units
SCF Done: -997.088775047 Eh
Zero-point correction 0.312890 Eh
Thermal correction to Energy 0.331279 Eh
Thermal correction to Enthalpy 0.332223 Eh
Thermal correction to Gibbs Free Energy 0.266747 Eh
Sum of electronic and zero-point Energies -996.775885 Eh
Sum of electronic and thermal Energies -996.757496 Eh
Sum of electronic and thermal Enthalpies -996.756552 Eh
Sum of electronic and thermal Free Energies -996.822028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9461 1.1278 -0.2408 4.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6130 -121.4347 -146.3393 -6.4220 3.2230 -5.5016

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