GENERAL INFO

Title: 000187305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -995.151030943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3597 0.9631 -0.0697 1.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9840 -115.1081 -139.3231 6.1946 -1.5698 2.0194

JOB |

Energies

Energy Value Units
SCF Done: -995.151052599 Eh
Zero-point correction 0.297919 Eh
Thermal correction to Energy 0.315779 Eh
Thermal correction to Enthalpy 0.316723 Eh
Thermal correction to Gibbs Free Energy 0.253124 Eh
Sum of electronic and zero-point Energies -994.853133 Eh
Sum of electronic and thermal Energies -994.835274 Eh
Sum of electronic and thermal Enthalpies -994.834330 Eh
Sum of electronic and thermal Free Energies -994.897928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3718 0.9576 -0.0814 1.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9316 -114.7662 -139.3946 5.9769 -1.1017 1.9887

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