GENERAL INFO

Title: 000088280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 4
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: -1148.57721530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6639 0.0007 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4045 -150.7554 -138.6143 0.0001 0.0213 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1148.57721531 Eh
Zero-point correction 0.340025 Eh
Thermal correction to Energy 0.361933 Eh
Thermal correction to Enthalpy 0.362877 Eh
Thermal correction to Gibbs Free Energy 0.282792 Eh
Sum of electronic and zero-point Energies -1148.237191 Eh
Sum of electronic and thermal Energies -1148.215282 Eh
Sum of electronic and thermal Enthalpies -1148.214338 Eh
Sum of electronic and thermal Free Energies -1148.294423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6639 0.0007 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4044 -150.7500 -138.6143 0.0002 -0.0213 -0.0023

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