GENERAL INFO

Title: 000183112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113555
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: -997.082026078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9753 1.9683 -0.6388 2.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6980 -124.9810 -144.1522 -8.2611 8.6282 -1.3782

JOB |

Energies

Energy Value Units
SCF Done: -997.082048762 Eh
Zero-point correction 0.313077 Eh
Thermal correction to Energy 0.331107 Eh
Thermal correction to Enthalpy 0.332051 Eh
Thermal correction to Gibbs Free Energy 0.267917 Eh
Sum of electronic and zero-point Energies -996.768971 Eh
Sum of electronic and thermal Energies -996.750942 Eh
Sum of electronic and thermal Enthalpies -996.749997 Eh
Sum of electronic and thermal Free Energies -996.814132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0731 1.9219 -0.6235 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9921 -123.8710 -144.4250 -7.8762 8.1034 -1.4450

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