GENERAL INFO

Title: 000152406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -918.757838437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8399 -0.3768 2.6233 2.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8233 -105.2606 -133.7602 2.8135 -6.4511 -7.6965

JOB |

Energies

Energy Value Units
SCF Done: -918.757828653 Eh
Zero-point correction 0.269941 Eh
Thermal correction to Energy 0.286499 Eh
Thermal correction to Enthalpy 0.287443 Eh
Thermal correction to Gibbs Free Energy 0.226137 Eh
Sum of electronic and zero-point Energies -918.487888 Eh
Sum of electronic and thermal Energies -918.471330 Eh
Sum of electronic and thermal Enthalpies -918.470386 Eh
Sum of electronic and thermal Free Energies -918.531691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8515 -0.4893 2.6009 2.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0434 -104.6834 -134.4465 3.0019 -5.7055 -6.3356

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