GENERAL INFO

Title: 000019286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1421.90583281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 0.2150 0.8923 0.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5282 -158.2039 -127.8178 0.5519 -24.2115 -1.3787

JOB |

Energies

Energy Value Units
SCF Done: -1421.90586036 Eh
Zero-point correction 0.426480 Eh
Thermal correction to Energy 0.451549 Eh
Thermal correction to Enthalpy 0.452493 Eh
Thermal correction to Gibbs Free Energy 0.369617 Eh
Sum of electronic and zero-point Energies -1421.479380 Eh
Sum of electronic and thermal Energies -1421.454312 Eh
Sum of electronic and thermal Enthalpies -1421.453367 Eh
Sum of electronic and thermal Free Energies -1421.536243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6355 -1.8857 -0.2246 3.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2972 -123.7801 -157.4494 -29.9306 -1.3921 -4.0397

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