GENERAL INFO

Title: 000154655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97533
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: -1148.53370617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1289 -2.7493 -1.0603 2.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6835 -135.7052 -158.3862 0.1059 10.0244 3.9069

JOB |

Energies

Energy Value Units
SCF Done: -1148.53370462 Eh
Zero-point correction 0.341226 Eh
Thermal correction to Energy 0.362837 Eh
Thermal correction to Enthalpy 0.363781 Eh
Thermal correction to Gibbs Free Energy 0.291163 Eh
Sum of electronic and zero-point Energies -1148.192479 Eh
Sum of electronic and thermal Energies -1148.170868 Eh
Sum of electronic and thermal Enthalpies -1148.169924 Eh
Sum of electronic and thermal Free Energies -1148.242542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1083 -2.7437 -1.0771 2.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7638 -135.7562 -158.2914 -0.0405 10.0463 4.0619

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