GENERAL INFO

Title: 000287791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O3
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: -1034.15014402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5647 -3.4601 -1.6105 4.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2477 -112.7818 -138.6576 -5.4938 6.6339 12.5615

JOB |

Energies

Energy Value Units
SCF Done: -1034.15014898 Eh
Zero-point correction 0.308348 Eh
Thermal correction to Energy 0.328204 Eh
Thermal correction to Enthalpy 0.329148 Eh
Thermal correction to Gibbs Free Energy 0.259071 Eh
Sum of electronic and zero-point Energies -1033.841801 Eh
Sum of electronic and thermal Energies -1033.821945 Eh
Sum of electronic and thermal Enthalpies -1033.821001 Eh
Sum of electronic and thermal Free Energies -1033.891078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 -3.1811 -1.0009 4.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7962 -108.8920 -142.4183 0.7295 8.5857 6.3501

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