GENERAL INFO

Title: 000189834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 2
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: -885.266190637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2311 1.4406 -2.0727 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5355 -111.0200 -130.5898 14.6182 9.9005 -2.8624

JOB |

Energies

Energy Value Units
SCF Done: -885.266186858 Eh
Zero-point correction 0.338833 Eh
Thermal correction to Energy 0.356511 Eh
Thermal correction to Enthalpy 0.357455 Eh
Thermal correction to Gibbs Free Energy 0.294718 Eh
Sum of electronic and zero-point Energies -884.927354 Eh
Sum of electronic and thermal Energies -884.909676 Eh
Sum of electronic and thermal Enthalpies -884.908732 Eh
Sum of electronic and thermal Free Energies -884.971469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2173 -1.4427 2.0728 2.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4535 -111.2615 -130.5855 -14.8160 -9.7196 -2.8110

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