GENERAL INFO

Title: 000270795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O3
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: -997.327719140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 1.9854 1.6502 2.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0980 -139.3160 -130.8707 -4.9366 -10.5019 3.6678

JOB |

Energies

Energy Value Units
SCF Done: -997.327664384 Eh
Zero-point correction 0.324756 Eh
Thermal correction to Energy 0.345221 Eh
Thermal correction to Enthalpy 0.346165 Eh
Thermal correction to Gibbs Free Energy 0.275889 Eh
Sum of electronic and zero-point Energies -997.002908 Eh
Sum of electronic and thermal Energies -996.982444 Eh
Sum of electronic and thermal Enthalpies -996.981500 Eh
Sum of electronic and thermal Free Energies -997.051775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 -1.9474 -1.7230 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8207 -139.7617 -130.1914 2.9787 10.8726 2.8374

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