GENERAL INFO

Title: 000124449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 1 N 3 O 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: -1491.67333587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2030 -2.5821 -1.4626 2.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3671 -148.9635 -144.1090 8.1250 -14.7543 9.4498

JOB |

Energies

Energy Value Units
SCF Done: -1491.67335568 Eh
Zero-point correction 0.268975 Eh
Thermal correction to Energy 0.289200 Eh
Thermal correction to Enthalpy 0.290144 Eh
Thermal correction to Gibbs Free Energy 0.219745 Eh
Sum of electronic and zero-point Energies -1491.404380 Eh
Sum of electronic and thermal Energies -1491.384156 Eh
Sum of electronic and thermal Enthalpies -1491.383212 Eh
Sum of electronic and thermal Free Energies -1491.453611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1436 2.3707 1.7910 2.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2306 -151.5771 -140.5833 -11.2108 14.1216 7.1773

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