GENERAL INFO

Title: 000244982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O5
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: -1069.07846908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0473 0.9898 -1.8234 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6828 -136.8910 -131.4409 5.9406 -5.5644 -4.6764

JOB |

Energies

Energy Value Units
SCF Done: -1069.07844126 Eh
Zero-point correction 0.274800 Eh
Thermal correction to Energy 0.294416 Eh
Thermal correction to Enthalpy 0.295360 Eh
Thermal correction to Gibbs Free Energy 0.225235 Eh
Sum of electronic and zero-point Energies -1068.803641 Eh
Sum of electronic and thermal Energies -1068.784026 Eh
Sum of electronic and thermal Enthalpies -1068.783082 Eh
Sum of electronic and thermal Free Energies -1068.853207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0361 -2.0861 -0.0226 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7015 -128.5553 -139.6407 7.5032 -1.5385 0.0813

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