GENERAL INFO

Title: 000159535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96479
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: -958.005859626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0312 -3.3674 1.2960 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6456 -114.9114 -137.6390 13.6112 -6.6333 10.3453

JOB |

Energies

Energy Value Units
SCF Done: -958.005860220 Eh
Zero-point correction 0.298046 Eh
Thermal correction to Energy 0.315955 Eh
Thermal correction to Enthalpy 0.316899 Eh
Thermal correction to Gibbs Free Energy 0.252572 Eh
Sum of electronic and zero-point Energies -957.707815 Eh
Sum of electronic and thermal Energies -957.689905 Eh
Sum of electronic and thermal Enthalpies -957.688961 Eh
Sum of electronic and thermal Free Energies -957.753288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 3.3627 -1.3179 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0380 -115.0739 -137.7007 -13.1345 6.6851 10.2127

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