GENERAL INFO

Title: 000165203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 6
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: -1184.61071434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6597 0.8677 0.1163 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3117 -134.2731 -147.6878 -1.7891 11.9705 1.7484

JOB |

Energies

Energy Value Units
SCF Done: -1184.61072969 Eh
Zero-point correction 0.328262 Eh
Thermal correction to Energy 0.352371 Eh
Thermal correction to Enthalpy 0.353315 Eh
Thermal correction to Gibbs Free Energy 0.273846 Eh
Sum of electronic and zero-point Energies -1184.282468 Eh
Sum of electronic and thermal Energies -1184.258359 Eh
Sum of electronic and thermal Enthalpies -1184.257414 Eh
Sum of electronic and thermal Free Energies -1184.336884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6556 0.8192 -0.3322 1.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5408 -136.1452 -145.5898 4.8652 11.3879 -4.9636

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