GENERAL INFO

Title: 000032146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1307.30275278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5755 0.1682 0.7975 2.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3524 -138.0346 -128.7367 10.9242 -2.9423 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -1307.30270882 Eh
Zero-point correction 0.395473 Eh
Thermal correction to Energy 0.418307 Eh
Thermal correction to Enthalpy 0.419251 Eh
Thermal correction to Gibbs Free Energy 0.338380 Eh
Sum of electronic and zero-point Energies -1306.907236 Eh
Sum of electronic and thermal Energies -1306.884402 Eh
Sum of electronic and thermal Enthalpies -1306.883458 Eh
Sum of electronic and thermal Free Energies -1306.964329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5551 -0.5382 0.6935 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3044 -136.4117 -129.9816 8.0308 6.8011 -2.8285

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