GENERAL INFO

Title: 000159473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96509
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: -958.015427957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0123 2.4955 -1.3307 3.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3559 -114.9495 -137.8540 -14.4646 6.0127 11.6484

JOB |

Energies

Energy Value Units
SCF Done: -958.015443564 Eh
Zero-point correction 0.297792 Eh
Thermal correction to Energy 0.315862 Eh
Thermal correction to Enthalpy 0.316806 Eh
Thermal correction to Gibbs Free Energy 0.252467 Eh
Sum of electronic and zero-point Energies -957.717651 Eh
Sum of electronic and thermal Energies -957.699582 Eh
Sum of electronic and thermal Enthalpies -957.698638 Eh
Sum of electronic and thermal Free Energies -957.762977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0644 -2.4485 -1.3762 3.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0182 -115.1239 -138.1475 -13.6051 -6.0304 -11.2976

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