GENERAL INFO

Title: 000265194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O7
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: -1220.52062118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5309 -4.8522 -4.2205 7.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0299 -149.2628 -149.5040 16.4819 9.9586 1.9185

JOB |

Energies

Energy Value Units
SCF Done: -1220.52057835 Eh
Zero-point correction 0.304586 Eh
Thermal correction to Energy 0.327692 Eh
Thermal correction to Enthalpy 0.328636 Eh
Thermal correction to Gibbs Free Energy 0.250350 Eh
Sum of electronic and zero-point Energies -1220.215992 Eh
Sum of electronic and thermal Energies -1220.192887 Eh
Sum of electronic and thermal Enthalpies -1220.191942 Eh
Sum of electronic and thermal Free Energies -1220.270229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6834 5.3308 -3.4413 7.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7558 -148.6809 -149.1249 17.5844 -8.1151 -2.6969

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