GENERAL INFO

Title: 000244749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148984
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: -1036.34267042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 6.5792 0.6136 6.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2680 -154.6973 -139.8549 1.1776 3.0836 2.6428

JOB |

Energies

Energy Value Units
SCF Done: -1036.34263898 Eh
Zero-point correction 0.336319 Eh
Thermal correction to Energy 0.356979 Eh
Thermal correction to Enthalpy 0.357923 Eh
Thermal correction to Gibbs Free Energy 0.285637 Eh
Sum of electronic and zero-point Energies -1036.006320 Eh
Sum of electronic and thermal Energies -1035.985660 Eh
Sum of electronic and thermal Enthalpies -1035.984716 Eh
Sum of electronic and thermal Free Energies -1036.057002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 6.5497 -0.2251 6.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1881 -154.3719 -140.8994 -2.0328 2.9487 4.4735

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