GENERAL INFO

Title: 000121245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 F 2 N 1 O 3 P 1 S 1
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: -1612.45049218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7883 0.3809 1.2878 3.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5830 -129.0381 -130.4089 -0.0756 0.5395 6.0891

JOB |

Energies

Energy Value Units
SCF Done: -1612.45044502 Eh
Zero-point correction 0.323457 Eh
Thermal correction to Energy 0.348033 Eh
Thermal correction to Enthalpy 0.348977 Eh
Thermal correction to Gibbs Free Energy 0.260586 Eh
Sum of electronic and zero-point Energies -1612.126988 Eh
Sum of electronic and thermal Energies -1612.102412 Eh
Sum of electronic and thermal Enthalpies -1612.101468 Eh
Sum of electronic and thermal Free Energies -1612.189859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8250 -0.2790 -1.2323 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7961 -129.4735 -129.7774 0.0262 -0.5547 6.1172

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