GENERAL INFO

Title: 000237800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O3
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: -1073.38079374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3653 -0.0742 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9488 -138.5265 -154.6499 0.0001 -0.0104 0.7359

JOB |

Energies

Energy Value Units
SCF Done: -1073.38079534 Eh
Zero-point correction 0.336193 Eh
Thermal correction to Energy 0.355814 Eh
Thermal correction to Enthalpy 0.356758 Eh
Thermal correction to Gibbs Free Energy 0.288185 Eh
Sum of electronic and zero-point Energies -1073.044603 Eh
Sum of electronic and thermal Energies -1073.024982 Eh
Sum of electronic and thermal Enthalpies -1073.024037 Eh
Sum of electronic and thermal Free Energies -1073.092611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3664 0.0023 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9485 -138.3047 -154.6802 0.0000 0.0163 -0.0012

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