GENERAL INFO

Title: 000236937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3
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: -919.973075710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8342 -2.5813 3.1325 4.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5972 -124.0262 -120.9589 2.6794 -7.2206 2.6438

JOB |

Energies

Energy Value Units
SCF Done: -919.973078249 Eh
Zero-point correction 0.289670 Eh
Thermal correction to Energy 0.308245 Eh
Thermal correction to Enthalpy 0.309189 Eh
Thermal correction to Gibbs Free Energy 0.240764 Eh
Sum of electronic and zero-point Energies -919.683408 Eh
Sum of electronic and thermal Energies -919.664833 Eh
Sum of electronic and thermal Enthalpies -919.663889 Eh
Sum of electronic and thermal Free Energies -919.732314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8804 -1.4486 -3.7562 4.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4131 -121.9266 -122.9869 0.0238 -7.8858 -2.8543

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