GENERAL INFO

Title: 000202809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1173.53040566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3407 2.0378 0.1458 2.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3621 -120.9336 -118.6449 -1.4089 -1.1497 -2.4345

JOB |

Energies

Energy Value Units
SCF Done: -1173.53038943 Eh
Zero-point correction 0.323495 Eh
Thermal correction to Energy 0.342089 Eh
Thermal correction to Enthalpy 0.343033 Eh
Thermal correction to Gibbs Free Energy 0.273660 Eh
Sum of electronic and zero-point Energies -1173.206894 Eh
Sum of electronic and thermal Energies -1173.188300 Eh
Sum of electronic and thermal Enthalpies -1173.187356 Eh
Sum of electronic and thermal Free Energies -1173.256729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3033 2.0649 -0.1013 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7182 -121.1110 -118.0953 -1.7286 -1.0856 -1.9997

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