GENERAL INFO

Title: 000073589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1262.11511116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5330 -0.5319 1.6764 4.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6537 -159.8266 -156.4542 24.5424 27.6132 -6.8828

JOB |

Energies

Energy Value Units
SCF Done: -1262.11513490 Eh
Zero-point correction 0.379770 Eh
Thermal correction to Energy 0.403332 Eh
Thermal correction to Enthalpy 0.404276 Eh
Thermal correction to Gibbs Free Energy 0.329011 Eh
Sum of electronic and zero-point Energies -1261.735365 Eh
Sum of electronic and thermal Energies -1261.711803 Eh
Sum of electronic and thermal Enthalpies -1261.710859 Eh
Sum of electronic and thermal Free Energies -1261.786123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5230 -0.5556 1.6949 4.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8408 -161.7544 -155.8967 26.6475 26.3140 -7.2462

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