GENERAL INFO

Title: 000240348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149677
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: -1036.30432338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 1.3885 -0.8791 1.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9375 -142.4345 -135.9656 -0.0347 1.5547 2.2412

JOB |

Energies

Energy Value Units
SCF Done: -1036.30428777 Eh
Zero-point correction 0.337456 Eh
Thermal correction to Energy 0.358578 Eh
Thermal correction to Enthalpy 0.359523 Eh
Thermal correction to Gibbs Free Energy 0.283460 Eh
Sum of electronic and zero-point Energies -1035.966832 Eh
Sum of electronic and thermal Energies -1035.945709 Eh
Sum of electronic and thermal Enthalpies -1035.944765 Eh
Sum of electronic and thermal Free Energies -1036.020828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 0.4116 -1.4309 1.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9455 -137.5703 -139.1612 -3.8549 2.8935 2.9357

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