GENERAL INFO

Title: 000257691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O3
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: -1072.17608127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 0.0824 -5.2602 5.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6122 -142.0518 -145.6908 -0.3058 -16.8425 -6.3523

JOB |

Energies

Energy Value Units
SCF Done: -1072.17607417 Eh
Zero-point correction 0.314348 Eh
Thermal correction to Energy 0.333827 Eh
Thermal correction to Enthalpy 0.334772 Eh
Thermal correction to Gibbs Free Energy 0.264978 Eh
Sum of electronic and zero-point Energies -1071.861726 Eh
Sum of electronic and thermal Energies -1071.842247 Eh
Sum of electronic and thermal Enthalpies -1071.841302 Eh
Sum of electronic and thermal Free Energies -1071.911096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8779 -0.8463 5.2029 5.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0720 -140.1579 -147.8049 -2.4081 15.9287 -5.8578

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