GENERAL INFO

Title: 000096539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 7
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: -1259.76602132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9771 5.5919 -0.5915 8.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5225 -143.9922 -149.9076 5.5408 8.5850 0.9678

JOB |

Energies

Energy Value Units
SCF Done: -1259.76598653 Eh
Zero-point correction 0.331841 Eh
Thermal correction to Energy 0.357025 Eh
Thermal correction to Enthalpy 0.357969 Eh
Thermal correction to Gibbs Free Energy 0.275743 Eh
Sum of electronic and zero-point Energies -1259.434146 Eh
Sum of electronic and thermal Energies -1259.408962 Eh
Sum of electronic and thermal Enthalpies -1259.408017 Eh
Sum of electronic and thermal Free Energies -1259.490244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0748 5.4146 -1.0592 8.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4907 -145.3787 -150.6779 5.5450 7.9441 0.6775

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