GENERAL INFO

Title: 000179375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1260.93070332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8540 1.5969 -2.3325 9.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0364 -171.2651 -157.5227 2.7961 12.2381 -10.0526

JOB |

Energies

Energy Value Units
SCF Done: -1260.93067422 Eh
Zero-point correction 0.354302 Eh
Thermal correction to Energy 0.379231 Eh
Thermal correction to Enthalpy 0.380175 Eh
Thermal correction to Gibbs Free Energy 0.297951 Eh
Sum of electronic and zero-point Energies -1260.576372 Eh
Sum of electronic and thermal Energies -1260.551443 Eh
Sum of electronic and thermal Enthalpies -1260.550499 Eh
Sum of electronic and thermal Free Energies -1260.632723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8474 -2.1660 1.8455 9.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1951 -169.5544 -158.3837 -2.2595 -13.4492 -10.2839

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