GENERAL INFO

Title: 000174695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 F 1 N 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: -1420.13276082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0672 -5.4537 1.8091 6.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3023 -130.5684 -139.0721 4.2513 -5.5378 -4.8686

JOB |

Energies

Energy Value Units
SCF Done: -1420.13277195 Eh
Zero-point correction 0.332573 Eh
Thermal correction to Energy 0.353941 Eh
Thermal correction to Enthalpy 0.354885 Eh
Thermal correction to Gibbs Free Energy 0.280178 Eh
Sum of electronic and zero-point Energies -1419.800199 Eh
Sum of electronic and thermal Energies -1419.778831 Eh
Sum of electronic and thermal Enthalpies -1419.777887 Eh
Sum of electronic and thermal Free Energies -1419.852594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9833 4.3499 -1.5800 6.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4627 -133.2098 -138.3277 6.8451 1.3566 -5.9664

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