GENERAL INFO

Title: 000278590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O4
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: -1109.28333047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 -0.2828 -0.3463 0.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3947 -140.3140 -138.2019 14.7806 8.7879 6.0346

JOB |

Energies

Energy Value Units
SCF Done: -1109.28333369 Eh
Zero-point correction 0.312619 Eh
Thermal correction to Energy 0.333591 Eh
Thermal correction to Enthalpy 0.334535 Eh
Thermal correction to Gibbs Free Energy 0.262128 Eh
Sum of electronic and zero-point Energies -1108.970715 Eh
Sum of electronic and thermal Energies -1108.949743 Eh
Sum of electronic and thermal Enthalpies -1108.948799 Eh
Sum of electronic and thermal Free Energies -1109.021205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 0.4365 -0.0905 0.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6453 -133.2598 -145.0361 17.2038 1.2204 -2.8425

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