GENERAL INFO

Title: 000179682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 1
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: -920.784473290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7027 1.2486 0.0001 1.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4784 -117.9829 -142.6629 -9.4167 -0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -920.784473260 Eh
Zero-point correction 0.287184 Eh
Thermal correction to Energy 0.303496 Eh
Thermal correction to Enthalpy 0.304440 Eh
Thermal correction to Gibbs Free Energy 0.243663 Eh
Sum of electronic and zero-point Energies -920.497290 Eh
Sum of electronic and thermal Energies -920.480977 Eh
Sum of electronic and thermal Enthalpies -920.480033 Eh
Sum of electronic and thermal Free Energies -920.540810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 1.2562 -0.0001 1.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7674 -117.7061 -142.6629 9.5188 -0.0009 -0.0004

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