GENERAL INFO

Title: 000021382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1266.89091217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8648 -0.2240 -1.4341 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4235 -130.7380 -118.3548 -2.2156 8.4463 6.5731

JOB |

Energies

Energy Value Units
SCF Done: -1266.89090533 Eh
Zero-point correction 0.347026 Eh
Thermal correction to Energy 0.366956 Eh
Thermal correction to Enthalpy 0.367900 Eh
Thermal correction to Gibbs Free Energy 0.296830 Eh
Sum of electronic and zero-point Energies -1266.543880 Eh
Sum of electronic and thermal Energies -1266.523949 Eh
Sum of electronic and thermal Enthalpies -1266.523005 Eh
Sum of electronic and thermal Free Energies -1266.594075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9010 -0.4369 1.3327 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8770 -130.5012 -116.9370 1.3054 7.1520 -5.2843

Report data Creative Commons License
This HTML file Creative Commons License