GENERAL INFO

Title: 000150545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 F 3 N 1 O 2
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: -1467.90760552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0359 6.8663 4.4856 9.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6766 -133.7897 -111.5758 9.8413 -6.0114 -1.7103

JOB |

Energies

Energy Value Units
SCF Done: -1467.90760745 Eh
Zero-point correction 0.261309 Eh
Thermal correction to Energy 0.282160 Eh
Thermal correction to Enthalpy 0.283104 Eh
Thermal correction to Gibbs Free Energy 0.205963 Eh
Sum of electronic and zero-point Energies -1467.646298 Eh
Sum of electronic and thermal Energies -1467.625448 Eh
Sum of electronic and thermal Enthalpies -1467.624504 Eh
Sum of electronic and thermal Free Energies -1467.701644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4793 5.4572 6.9019 9.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6966 -127.9749 -114.3037 11.2360 -4.8560 -6.1494

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