GENERAL INFO

Title: 000275814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4
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: -1072.44802659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5360 1.1625 -0.1020 1.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4173 -120.1080 -135.7843 -1.2999 -8.7662 -0.5562

JOB |

Energies

Energy Value Units
SCF Done: -1072.44791285 Eh
Zero-point correction 0.327433 Eh
Thermal correction to Energy 0.349042 Eh
Thermal correction to Enthalpy 0.349986 Eh
Thermal correction to Gibbs Free Energy 0.274809 Eh
Sum of electronic and zero-point Energies -1072.120480 Eh
Sum of electronic and thermal Energies -1072.098871 Eh
Sum of electronic and thermal Enthalpies -1072.097927 Eh
Sum of electronic and thermal Free Energies -1072.173104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5190 1.1741 0.0050 1.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1503 -120.3758 -134.9657 -0.6431 -8.5828 1.0178

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