GENERAL INFO

Title: 000072505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45840
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: -1262.15775361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7655 1.7725 -5.4114 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1307 -166.2054 -148.4498 -29.4622 -16.2637 -5.0479

JOB |

Energies

Energy Value Units
SCF Done: -1262.15772054 Eh
Zero-point correction 0.379496 Eh
Thermal correction to Energy 0.403499 Eh
Thermal correction to Enthalpy 0.404443 Eh
Thermal correction to Gibbs Free Energy 0.327808 Eh
Sum of electronic and zero-point Energies -1261.778224 Eh
Sum of electronic and thermal Energies -1261.754222 Eh
Sum of electronic and thermal Enthalpies -1261.753277 Eh
Sum of electronic and thermal Free Energies -1261.829913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6684 -1.6196 5.4719 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1718 -168.0089 -148.2763 30.2808 14.8488 -4.0767

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