GENERAL INFO

Title: 000115462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 4
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: -1568.90897079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5385 2.3628 0.2857 2.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5453 -171.0462 -166.3601 10.0516 6.8707 2.9007

JOB |

Energies

Energy Value Units
SCF Done: -1568.90895513 Eh
Zero-point correction 0.432733 Eh
Thermal correction to Energy 0.457588 Eh
Thermal correction to Enthalpy 0.458532 Eh
Thermal correction to Gibbs Free Energy 0.373131 Eh
Sum of electronic and zero-point Energies -1568.476223 Eh
Sum of electronic and thermal Energies -1568.451367 Eh
Sum of electronic and thermal Enthalpies -1568.450423 Eh
Sum of electronic and thermal Free Energies -1568.535824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7524 2.2089 -0.2915 2.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5170 -169.0020 -165.9025 -7.6062 6.2069 -3.6595

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