GENERAL INFO

Title: 000153411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 3
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: -997.272783048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6384 -0.7039 -2.3454 4.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6662 -119.9714 -140.3000 -0.2177 -8.5442 -4.7435

JOB |

Energies

Energy Value Units
SCF Done: -997.272756337 Eh
Zero-point correction 0.326349 Eh
Thermal correction to Energy 0.345573 Eh
Thermal correction to Enthalpy 0.346517 Eh
Thermal correction to Gibbs Free Energy 0.279668 Eh
Sum of electronic and zero-point Energies -996.946407 Eh
Sum of electronic and thermal Energies -996.927183 Eh
Sum of electronic and thermal Enthalpies -996.926239 Eh
Sum of electronic and thermal Free Energies -996.993088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6172 0.6587 2.3909 4.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5880 -119.6333 -140.7928 0.0150 8.1871 -4.0550

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