GENERAL INFO

Title: 000180862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 F 5 N 2 O 3 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: -2384.86642200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9443 5.8857 2.1736 9.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7850 -186.0100 -192.0309 -33.2152 -16.2695 2.3646

JOB |

Energies

Energy Value Units
SCF Done: -2384.86643469 Eh
Zero-point correction 0.292452 Eh
Thermal correction to Energy 0.322898 Eh
Thermal correction to Enthalpy 0.323842 Eh
Thermal correction to Gibbs Free Energy 0.225203 Eh
Sum of electronic and zero-point Energies -2384.573982 Eh
Sum of electronic and thermal Energies -2384.543537 Eh
Sum of electronic and thermal Enthalpies -2384.542592 Eh
Sum of electronic and thermal Free Energies -2384.641231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8636 -6.2835 0.9996 9.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8587 -185.2726 -192.6129 -39.6615 8.9618 -0.9568

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