GENERAL INFO

Title: 000058274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2
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: -1188.36710369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3994 0.8522 1.6353 5.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4625 -107.9377 -111.7773 13.4346 1.0421 -1.5540

JOB |

Energies

Energy Value Units
SCF Done: -1188.36702523 Eh
Zero-point correction 0.288300 Eh
Thermal correction to Energy 0.306961 Eh
Thermal correction to Enthalpy 0.307906 Eh
Thermal correction to Gibbs Free Energy 0.236510 Eh
Sum of electronic and zero-point Energies -1188.078725 Eh
Sum of electronic and thermal Energies -1188.060064 Eh
Sum of electronic and thermal Enthalpies -1188.059120 Eh
Sum of electronic and thermal Free Energies -1188.130515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4196 -1.3176 -1.2018 5.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8854 -105.7527 -112.2131 -11.0226 -3.2266 -2.4009

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