GENERAL INFO

Title: 000199285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 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: -1282.88790988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9832 0.2816 -2.5564 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2440 -136.3673 -126.5063 12.3747 1.8118 -2.2194

JOB |

Energies

Energy Value Units
SCF Done: -1282.88799178 Eh
Zero-point correction 0.336820 Eh
Thermal correction to Energy 0.355697 Eh
Thermal correction to Enthalpy 0.356641 Eh
Thermal correction to Gibbs Free Energy 0.286557 Eh
Sum of electronic and zero-point Energies -1282.551171 Eh
Sum of electronic and thermal Energies -1282.532295 Eh
Sum of electronic and thermal Enthalpies -1282.531351 Eh
Sum of electronic and thermal Free Energies -1282.601435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0728 -2.1941 -1.1993 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4523 -126.2968 -135.4624 5.1828 -11.3883 3.7551

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