GENERAL INFO

Title: 000177108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105247
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: -1262.19156445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1630 5.3933 -4.6194 7.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2118 -148.0895 -150.0822 -10.6801 -3.7440 2.5556

JOB |

Energies

Energy Value Units
SCF Done: -1262.19154605 Eh
Zero-point correction 0.383051 Eh
Thermal correction to Energy 0.405742 Eh
Thermal correction to Enthalpy 0.406686 Eh
Thermal correction to Gibbs Free Energy 0.331667 Eh
Sum of electronic and zero-point Energies -1261.808495 Eh
Sum of electronic and thermal Energies -1261.785804 Eh
Sum of electronic and thermal Enthalpies -1261.784860 Eh
Sum of electronic and thermal Free Energies -1261.859879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0142 6.7402 2.4337 7.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5179 -150.6968 -147.9709 9.3615 -7.1263 -2.4567

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