GENERAL INFO

Title: 000115110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93948
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: -1072.20313879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5526 -1.0472 -1.9677 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6292 -123.5563 -156.2889 6.1007 8.1289 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1072.20313665 Eh
Zero-point correction 0.317473 Eh
Thermal correction to Energy 0.336282 Eh
Thermal correction to Enthalpy 0.337226 Eh
Thermal correction to Gibbs Free Energy 0.271321 Eh
Sum of electronic and zero-point Energies -1071.885664 Eh
Sum of electronic and thermal Energies -1071.866855 Eh
Sum of electronic and thermal Enthalpies -1071.865911 Eh
Sum of electronic and thermal Free Energies -1071.931816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5660 -1.0826 1.9378 2.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2908 -123.5544 -156.2204 -6.1011 7.9272 0.2349

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