GENERAL INFO

Title: 000230441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140807
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: -1069.12106615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0563 -0.3697 -0.7629 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3490 -118.5569 -139.8967 5.4945 -1.3700 -2.2799

JOB |

Energies

Energy Value Units
SCF Done: -1069.12108008 Eh
Zero-point correction 0.278359 Eh
Thermal correction to Energy 0.296101 Eh
Thermal correction to Enthalpy 0.297045 Eh
Thermal correction to Gibbs Free Energy 0.233853 Eh
Sum of electronic and zero-point Energies -1068.842721 Eh
Sum of electronic and thermal Energies -1068.824979 Eh
Sum of electronic and thermal Enthalpies -1068.824035 Eh
Sum of electronic and thermal Free Energies -1068.887227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0859 0.3531 0.7286 1.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6905 -121.0757 -138.8137 -5.5461 2.2636 -4.9993

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