GENERAL INFO

Title: 000187301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -958.039084062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9061 -0.4032 2.9272 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5936 -111.7600 -132.4245 3.8611 -11.6429 5.6002

JOB |

Energies

Energy Value Units
SCF Done: -958.039091477 Eh
Zero-point correction 0.297898 Eh
Thermal correction to Energy 0.315754 Eh
Thermal correction to Enthalpy 0.316698 Eh
Thermal correction to Gibbs Free Energy 0.252885 Eh
Sum of electronic and zero-point Energies -957.741193 Eh
Sum of electronic and thermal Energies -957.723337 Eh
Sum of electronic and thermal Enthalpies -957.722393 Eh
Sum of electronic and thermal Free Energies -957.786207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8698 0.3998 -2.9756 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9444 -111.7812 -132.8706 -3.6328 11.3409 5.7095

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