GENERAL INFO

Title: 000294348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O7
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: -1219.34253265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5683 -1.1709 1.2689 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0350 -133.0827 -148.0518 -2.1059 2.5425 -4.3130

JOB |

Energies

Energy Value Units
SCF Done: -1219.34248236 Eh
Zero-point correction 0.284339 Eh
Thermal correction to Energy 0.306169 Eh
Thermal correction to Enthalpy 0.307113 Eh
Thermal correction to Gibbs Free Energy 0.228128 Eh
Sum of electronic and zero-point Energies -1219.058144 Eh
Sum of electronic and thermal Energies -1219.036314 Eh
Sum of electronic and thermal Enthalpies -1219.035369 Eh
Sum of electronic and thermal Free Energies -1219.114355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4503 -1.4053 -1.2656 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5400 -132.0932 -148.5894 2.8894 3.2255 3.1676

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