GENERAL INFO

Title: 000076865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -919.985800204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0711 3.1930 -2.5374 4.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9710 -118.3973 -122.1411 6.6299 -4.8857 0.1056

JOB |

Energies

Energy Value Units
SCF Done: -919.985781731 Eh
Zero-point correction 0.290490 Eh
Thermal correction to Energy 0.309109 Eh
Thermal correction to Enthalpy 0.310053 Eh
Thermal correction to Gibbs Free Energy 0.242605 Eh
Sum of electronic and zero-point Energies -919.695291 Eh
Sum of electronic and thermal Energies -919.676672 Eh
Sum of electronic and thermal Enthalpies -919.675728 Eh
Sum of electronic and thermal Free Energies -919.743177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0086 3.6554 1.8776 4.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4727 -117.8177 -121.8538 -7.5926 -3.4725 -0.5073

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