GENERAL INFO

Title: 000260695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27Cl2N
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: -1827.97384973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8913 0.0516 0.0662 0.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1251 -172.2179 -168.2898 -0.6269 -0.9459 -4.7072

JOB |

Energies

Energy Value Units
SCF Done: -1827.97376231 Eh
Zero-point correction 0.432099 Eh
Thermal correction to Energy 0.457814 Eh
Thermal correction to Enthalpy 0.458758 Eh
Thermal correction to Gibbs Free Energy 0.372389 Eh
Sum of electronic and zero-point Energies -1827.541664 Eh
Sum of electronic and thermal Energies -1827.515949 Eh
Sum of electronic and thermal Enthalpies -1827.515004 Eh
Sum of electronic and thermal Free Energies -1827.601373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8881 -0.0877 0.0597 0.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9846 -175.0881 -165.3616 -1.1585 0.5759 1.5038

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