GENERAL INFO

Title: 000214746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClF2N2
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: -1310.57516867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6454 1.5360 0.7560 5.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2462 -117.8028 -114.5892 -0.8995 -12.1383 1.4730

JOB |

Energies

Energy Value Units
SCF Done: -1310.57516338 Eh
Zero-point correction 0.261755 Eh
Thermal correction to Energy 0.280475 Eh
Thermal correction to Enthalpy 0.281419 Eh
Thermal correction to Gibbs Free Energy 0.210522 Eh
Sum of electronic and zero-point Energies -1310.313409 Eh
Sum of electronic and thermal Energies -1310.294689 Eh
Sum of electronic and thermal Enthalpies -1310.293744 Eh
Sum of electronic and thermal Free Energies -1310.364642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7177 0.1209 -1.4478 5.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3561 -117.1610 -117.8846 -11.9304 1.4508 -1.2388

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