GENERAL INFO

Title: 000253076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158583
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: -1036.29540230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 -0.9561 0.4308 1.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6995 -137.5524 -142.7222 -8.4384 -12.5677 6.1293

JOB |

Energies

Energy Value Units
SCF Done: -1036.29540295 Eh
Zero-point correction 0.337838 Eh
Thermal correction to Energy 0.358742 Eh
Thermal correction to Enthalpy 0.359686 Eh
Thermal correction to Gibbs Free Energy 0.283237 Eh
Sum of electronic and zero-point Energies -1035.957565 Eh
Sum of electronic and thermal Energies -1035.936661 Eh
Sum of electronic and thermal Enthalpies -1035.935717 Eh
Sum of electronic and thermal Free Energies -1036.012166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 -0.7311 0.6081 1.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3617 -139.5206 -145.2831 -4.9416 -10.7755 2.0867

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