GENERAL INFO

Title: 000127683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 4
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: -1033.18076584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6217 -0.3467 0.2937 1.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7054 -138.8616 -137.3564 7.4510 -4.1677 9.5017

JOB |

Energies

Energy Value Units
SCF Done: -1033.18077615 Eh
Zero-point correction 0.297629 Eh
Thermal correction to Energy 0.318405 Eh
Thermal correction to Enthalpy 0.319350 Eh
Thermal correction to Gibbs Free Energy 0.248689 Eh
Sum of electronic and zero-point Energies -1032.883148 Eh
Sum of electronic and thermal Energies -1032.862371 Eh
Sum of electronic and thermal Enthalpies -1032.861427 Eh
Sum of electronic and thermal Free Energies -1032.932088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6168 -0.3751 -0.2855 1.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0466 -137.7461 -138.2292 -8.4553 -3.9213 -9.5508

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