GENERAL INFO

Title: 000101859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 F 2 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: -1389.90867338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1458 0.6193 4.4624 7.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2471 -157.1395 -171.4689 -10.3699 -17.0197 -2.5118

JOB |

Energies

Energy Value Units
SCF Done: -1389.90859918 Eh
Zero-point correction 0.434464 Eh
Thermal correction to Energy 0.460956 Eh
Thermal correction to Enthalpy 0.461901 Eh
Thermal correction to Gibbs Free Energy 0.380350 Eh
Sum of electronic and zero-point Energies -1389.474135 Eh
Sum of electronic and thermal Energies -1389.447643 Eh
Sum of electronic and thermal Enthalpies -1389.446699 Eh
Sum of electronic and thermal Free Energies -1389.528249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1513 -0.5715 4.4605 7.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5913 -156.8470 -171.5163 -9.4343 17.4007 2.4315

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