GENERAL INFO

Title: 000009878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 1 O 4
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: -1254.86166868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9003 -0.9257 -1.7555 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7490 -143.9093 -164.3446 -10.6152 -27.6098 -4.9265

JOB |

Energies

Energy Value Units
SCF Done: -1254.86166990 Eh
Zero-point correction 0.465249 Eh
Thermal correction to Energy 0.491738 Eh
Thermal correction to Enthalpy 0.492682 Eh
Thermal correction to Gibbs Free Energy 0.411814 Eh
Sum of electronic and zero-point Energies -1254.396421 Eh
Sum of electronic and thermal Energies -1254.369932 Eh
Sum of electronic and thermal Enthalpies -1254.368988 Eh
Sum of electronic and thermal Free Energies -1254.449856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8710 0.9695 1.8279 6.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8821 -144.0052 -165.1657 10.9387 28.4851 -4.8358

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