GENERAL INFO

Title: 000128391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -959.196437062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6197 0.4833 -2.0113 2.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3787 -119.6926 -117.4024 -6.0516 -13.3750 11.2159

JOB |

Energies

Energy Value Units
SCF Done: -959.196441779 Eh
Zero-point correction 0.315505 Eh
Thermal correction to Energy 0.337023 Eh
Thermal correction to Enthalpy 0.337967 Eh
Thermal correction to Gibbs Free Energy 0.261641 Eh
Sum of electronic and zero-point Energies -958.880937 Eh
Sum of electronic and thermal Energies -958.859419 Eh
Sum of electronic and thermal Enthalpies -958.858475 Eh
Sum of electronic and thermal Free Energies -958.934801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8112 0.8190 -1.7178 2.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0801 -121.3878 -123.8011 -4.6195 -12.5342 6.3440

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