GENERAL INFO

Title: 000183795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 F 1 O 5 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: -1650.53095788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3064 3.7757 -2.5722 7.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9685 -152.9228 -172.9849 3.5760 36.1249 -3.5538

JOB |

Energies

Energy Value Units
SCF Done: -1650.53096290 Eh
Zero-point correction 0.436127 Eh
Thermal correction to Energy 0.463344 Eh
Thermal correction to Enthalpy 0.464288 Eh
Thermal correction to Gibbs Free Energy 0.381141 Eh
Sum of electronic and zero-point Energies -1650.094836 Eh
Sum of electronic and thermal Energies -1650.067619 Eh
Sum of electronic and thermal Enthalpies -1650.066675 Eh
Sum of electronic and thermal Free Energies -1650.149822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2738 3.7540 -2.6689 7.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3191 -153.5494 -172.6321 6.6507 35.3517 -4.4906

Report data Creative Commons License
This HTML file Creative Commons License