GENERAL INFO

Title: 000028720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 F 3 O 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: -1540.12503517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3556 1.1537 -1.6706 2.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1336 -154.1265 -149.6775 6.5987 14.8508 -8.8132

JOB |

Energies

Energy Value Units
SCF Done: -1540.12496603 Eh
Zero-point correction 0.250366 Eh
Thermal correction to Energy 0.270404 Eh
Thermal correction to Enthalpy 0.271348 Eh
Thermal correction to Gibbs Free Energy 0.198338 Eh
Sum of electronic and zero-point Energies -1539.874600 Eh
Sum of electronic and thermal Energies -1539.854563 Eh
Sum of electronic and thermal Enthalpies -1539.853618 Eh
Sum of electronic and thermal Free Energies -1539.926628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1256 -0.8755 -1.9823 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3879 -156.9301 -150.2116 7.4491 -12.0194 8.6163

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