GENERAL INFO

Title: 000272640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171113
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: -1036.29769951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1354 2.3260 4.4369 5.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3867 -139.7901 -151.4140 -3.3562 -1.1780 -13.4449

JOB |

Energies

Energy Value Units
SCF Done: -1036.29773253 Eh
Zero-point correction 0.338569 Eh
Thermal correction to Energy 0.358585 Eh
Thermal correction to Enthalpy 0.359529 Eh
Thermal correction to Gibbs Free Energy 0.287292 Eh
Sum of electronic and zero-point Energies -1035.959164 Eh
Sum of electronic and thermal Energies -1035.939148 Eh
Sum of electronic and thermal Enthalpies -1035.938204 Eh
Sum of electronic and thermal Free Energies -1036.010440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 1.4413 -4.7857 5.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3293 -135.1183 -156.0795 3.0050 -1.4767 10.1426

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