GENERAL INFO

Title: 000091567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59052
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: -1262.08827727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7103 -4.6444 1.2411 6.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6847 -139.7617 -158.4282 -1.0040 -1.3409 11.5603

JOB |

Energies

Energy Value Units
SCF Done: -1262.08824578 Eh
Zero-point correction 0.377467 Eh
Thermal correction to Energy 0.402101 Eh
Thermal correction to Enthalpy 0.403045 Eh
Thermal correction to Gibbs Free Energy 0.321427 Eh
Sum of electronic and zero-point Energies -1261.710779 Eh
Sum of electronic and thermal Energies -1261.686145 Eh
Sum of electronic and thermal Enthalpies -1261.685200 Eh
Sum of electronic and thermal Free Energies -1261.766819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6805 -4.5308 1.6913 6.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3534 -137.9378 -160.6426 -1.8637 -1.8246 8.9789

Report data Creative Commons License
This HTML file Creative Commons License