GENERAL INFO

Title: 000118130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 F 1 N 1 O 3
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: -1535.02220563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8254 1.2309 1.0369 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8518 -155.7521 -141.9108 -7.6469 15.2599 13.4951

JOB |

Energies

Energy Value Units
SCF Done: -1535.02220793 Eh
Zero-point correction 0.309868 Eh
Thermal correction to Energy 0.332303 Eh
Thermal correction to Enthalpy 0.333247 Eh
Thermal correction to Gibbs Free Energy 0.255876 Eh
Sum of electronic and zero-point Energies -1534.712340 Eh
Sum of electronic and thermal Energies -1534.689905 Eh
Sum of electronic and thermal Enthalpies -1534.688961 Eh
Sum of electronic and thermal Free Energies -1534.766332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5590 1.1057 1.5069 2.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1525 -165.0358 -133.9245 13.5787 -4.6233 -8.5167

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