GENERAL INFO

Title: 000081711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1345.36916212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4346 -2.9404 0.6438 3.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3853 -138.6162 -141.3982 17.7809 4.9224 -1.2239

JOB |

Energies

Energy Value Units
SCF Done: -1345.36915300 Eh
Zero-point correction 0.404498 Eh
Thermal correction to Energy 0.426143 Eh
Thermal correction to Enthalpy 0.427087 Eh
Thermal correction to Gibbs Free Energy 0.349513 Eh
Sum of electronic and zero-point Energies -1344.964655 Eh
Sum of electronic and thermal Energies -1344.943010 Eh
Sum of electronic and thermal Enthalpies -1344.942066 Eh
Sum of electronic and thermal Free Energies -1345.019640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4970 -2.9343 -0.5155 3.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7789 -137.6083 -141.5903 -15.7756 6.0256 1.1206

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