GENERAL INFO

Title: 000116613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 1
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: -1017.72890921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5258 3.5759 -0.6365 3.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1994 -99.7829 -96.4500 9.3546 -1.3402 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1017.72880529 Eh
Zero-point correction 0.234923 Eh
Thermal correction to Energy 0.248537 Eh
Thermal correction to Enthalpy 0.249481 Eh
Thermal correction to Gibbs Free Energy 0.193981 Eh
Sum of electronic and zero-point Energies -1017.493882 Eh
Sum of electronic and thermal Energies -1017.480269 Eh
Sum of electronic and thermal Enthalpies -1017.479324 Eh
Sum of electronic and thermal Free Energies -1017.534824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5409 -3.6259 0.0104 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2050 -100.2552 -96.5276 -10.4665 0.0239 0.0778

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