GENERAL INFO

Title: 000235619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O2
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: -1036.32784029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8188 1.4236 -0.9158 2.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6245 -141.5817 -140.4275 -0.0230 -0.7533 1.4475

JOB |

Energies

Energy Value Units
SCF Done: -1036.32783243 Eh
Zero-point correction 0.338597 Eh
Thermal correction to Energy 0.359408 Eh
Thermal correction to Enthalpy 0.360353 Eh
Thermal correction to Gibbs Free Energy 0.286526 Eh
Sum of electronic and zero-point Energies -1035.989235 Eh
Sum of electronic and thermal Energies -1035.968424 Eh
Sum of electronic and thermal Enthalpies -1035.967480 Eh
Sum of electronic and thermal Free Energies -1036.041307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8014 1.4662 -0.8830 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7245 -141.6333 -140.2706 0.0141 -0.3111 1.3212

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