GENERAL INFO

Title: 000265716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O7
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: -1221.73512942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 3.0165 -1.6924 3.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7208 -155.2893 -144.2191 12.0456 6.1522 -0.4557

JOB |

Energies

Energy Value Units
SCF Done: -1221.73513328 Eh
Zero-point correction 0.326287 Eh
Thermal correction to Energy 0.350179 Eh
Thermal correction to Enthalpy 0.351123 Eh
Thermal correction to Gibbs Free Energy 0.273444 Eh
Sum of electronic and zero-point Energies -1221.408846 Eh
Sum of electronic and thermal Energies -1221.384954 Eh
Sum of electronic and thermal Enthalpies -1221.384010 Eh
Sum of electronic and thermal Free Energies -1221.461689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4534 -2.7942 2.0324 3.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3134 -155.5193 -144.4396 -11.6447 -4.5061 0.7752

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