GENERAL INFO

Title: 000243273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O4
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: -1071.18539125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 4.3613 -2.7767 5.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9584 -154.0423 -139.0116 0.0217 -0.0022 11.1463

JOB |

Energies

Energy Value Units
SCF Done: -1071.18543059 Eh
Zero-point correction 0.304142 Eh
Thermal correction to Energy 0.325393 Eh
Thermal correction to Enthalpy 0.326338 Eh
Thermal correction to Gibbs Free Energy 0.248771 Eh
Sum of electronic and zero-point Energies -1070.881289 Eh
Sum of electronic and thermal Energies -1070.860037 Eh
Sum of electronic and thermal Enthalpies -1070.859093 Eh
Sum of electronic and thermal Free Energies -1070.936660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -5.0045 1.2973 5.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9584 -156.9703 -135.9372 -0.0018 0.0003 8.2654

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