GENERAL INFO

Title: 000101772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 O 6
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: -1443.20135206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8625 1.2687 -1.5303 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7616 -171.6826 -184.1000 10.3534 -31.0743 1.0338

JOB |

Energies

Energy Value Units
SCF Done: -1443.20132762 Eh
Zero-point correction 0.479122 Eh
Thermal correction to Energy 0.508692 Eh
Thermal correction to Enthalpy 0.509636 Eh
Thermal correction to Gibbs Free Energy 0.418098 Eh
Sum of electronic and zero-point Energies -1442.722205 Eh
Sum of electronic and thermal Energies -1442.692636 Eh
Sum of electronic and thermal Enthalpies -1442.691692 Eh
Sum of electronic and thermal Free Energies -1442.783230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8897 -1.1660 1.5436 4.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9478 -171.2767 -184.2096 -9.0505 31.4748 0.2641

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