GENERAL INFO

Title: 000213780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClFN2
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: -1173.38047583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7593 -2.2586 0.6335 7.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3603 -105.0717 -101.9499 0.7028 -7.2785 -3.3220

JOB |

Energies

Energy Value Units
SCF Done: -1173.38044403 Eh
Zero-point correction 0.264826 Eh
Thermal correction to Energy 0.281868 Eh
Thermal correction to Enthalpy 0.282812 Eh
Thermal correction to Gibbs Free Energy 0.217103 Eh
Sum of electronic and zero-point Energies -1173.115618 Eh
Sum of electronic and thermal Energies -1173.098576 Eh
Sum of electronic and thermal Enthalpies -1173.097632 Eh
Sum of electronic and thermal Free Energies -1173.163341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8295 1.9349 -0.8928 7.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3057 -100.6521 -106.3332 5.3423 2.9006 1.3931

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