GENERAL INFO

Title: 000047887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30880
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: -997.085049990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0156 0.0646 0.5556 1.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6468 -122.6328 -148.6449 -1.0269 1.5317 8.2467

JOB |

Energies

Energy Value Units
SCF Done: -997.085051479 Eh
Zero-point correction 0.312584 Eh
Thermal correction to Energy 0.331011 Eh
Thermal correction to Enthalpy 0.331955 Eh
Thermal correction to Gibbs Free Energy 0.266350 Eh
Sum of electronic and zero-point Energies -996.772467 Eh
Sum of electronic and thermal Energies -996.754040 Eh
Sum of electronic and thermal Enthalpies -996.753096 Eh
Sum of electronic and thermal Free Energies -996.818701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0181 0.0634 -0.5512 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3293 -122.7264 -148.5630 0.9767 1.4666 -8.3992

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