GENERAL INFO

Title: 000237488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O
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: -921.912066748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 0.2675 0.0004 1.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4554 -122.5284 -126.4167 3.4457 0.0081 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -921.912069478 Eh
Zero-point correction 0.306296 Eh
Thermal correction to Energy 0.322849 Eh
Thermal correction to Enthalpy 0.323794 Eh
Thermal correction to Gibbs Free Energy 0.260278 Eh
Sum of electronic and zero-point Energies -921.605774 Eh
Sum of electronic and thermal Energies -921.589220 Eh
Sum of electronic and thermal Enthalpies -921.588276 Eh
Sum of electronic and thermal Free Energies -921.651791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 -0.2957 0.0004 1.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2887 -122.6855 -126.4165 3.3173 -0.0080 0.0052

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