GENERAL INFO

Title: 000276478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O7
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: -1260.93794606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8952 4.5101 -3.9456 7.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2620 -172.5148 -153.5172 -16.5021 -0.8303 -7.9371

JOB |

Energies

Energy Value Units
SCF Done: -1260.93795839 Eh
Zero-point correction 0.355255 Eh
Thermal correction to Energy 0.379762 Eh
Thermal correction to Enthalpy 0.380706 Eh
Thermal correction to Gibbs Free Energy 0.299860 Eh
Sum of electronic and zero-point Energies -1260.582704 Eh
Sum of electronic and thermal Energies -1260.558196 Eh
Sum of electronic and thermal Enthalpies -1260.557252 Eh
Sum of electronic and thermal Free Energies -1260.638098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2145 -4.2554 4.8979 7.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6065 -171.2362 -151.5480 15.3749 0.6374 -5.3724

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