GENERAL INFO

Title: 000130604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 8
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: -1711.58063994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4061 -0.6443 1.1166 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6519 -174.6967 -177.7903 8.4833 -5.7450 7.3102

JOB |

Energies

Energy Value Units
SCF Done: -1711.58064054 Eh
Zero-point correction 0.443619 Eh
Thermal correction to Energy 0.469486 Eh
Thermal correction to Enthalpy 0.470431 Eh
Thermal correction to Gibbs Free Energy 0.384941 Eh
Sum of electronic and zero-point Energies -1711.137021 Eh
Sum of electronic and thermal Energies -1711.111154 Eh
Sum of electronic and thermal Enthalpies -1711.110210 Eh
Sum of electronic and thermal Free Energies -1711.195700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3919 0.6665 1.1213 1.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6982 -175.5524 -177.0808 8.2826 6.0298 -7.4382

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