GENERAL INFO

Title: 000275818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.015382885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 -0.0025 -1.6989 2.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8910 -115.3264 -129.2736 -0.3490 -5.2623 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -959.015396523 Eh
Zero-point correction 0.304751 Eh
Thermal correction to Energy 0.323345 Eh
Thermal correction to Enthalpy 0.324289 Eh
Thermal correction to Gibbs Free Energy 0.256870 Eh
Sum of electronic and zero-point Energies -958.710646 Eh
Sum of electronic and thermal Energies -958.692052 Eh
Sum of electronic and thermal Enthalpies -958.691108 Eh
Sum of electronic and thermal Free Energies -958.758527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9988 -0.0251 1.6276 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1860 -115.3286 -129.0328 0.3979 -5.0553 0.2024

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