GENERAL INFO

Title: 000185367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 5
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: -1152.34844009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1323 -3.2208 -3.9406 6.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4166 -177.5934 -145.8734 -14.4175 0.2553 6.6507

JOB |

Energies

Energy Value Units
SCF Done: -1152.34847377 Eh
Zero-point correction 0.419747 Eh
Thermal correction to Energy 0.445112 Eh
Thermal correction to Enthalpy 0.446056 Eh
Thermal correction to Gibbs Free Energy 0.364382 Eh
Sum of electronic and zero-point Energies -1151.928726 Eh
Sum of electronic and thermal Energies -1151.903362 Eh
Sum of electronic and thermal Enthalpies -1151.902418 Eh
Sum of electronic and thermal Free Energies -1151.984092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9996 5.7381 3.0089 6.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2382 -160.3932 -148.8435 -20.7415 9.7819 6.8126

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