GENERAL INFO

Title: 000133017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 Cl 1 N 3
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: -1628.98115253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9098 -1.2110 -0.8042 1.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8321 -174.0399 -176.6364 -17.5594 -27.5715 4.1467

JOB |

Energies

Energy Value Units
SCF Done: -1628.98116809 Eh
Zero-point correction 0.454940 Eh
Thermal correction to Energy 0.481223 Eh
Thermal correction to Enthalpy 0.482167 Eh
Thermal correction to Gibbs Free Energy 0.395873 Eh
Sum of electronic and zero-point Energies -1628.526228 Eh
Sum of electronic and thermal Energies -1628.499945 Eh
Sum of electronic and thermal Enthalpies -1628.499001 Eh
Sum of electronic and thermal Free Energies -1628.585295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8781 1.2714 -0.7443 1.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6002 -172.5687 -176.3239 -18.1774 25.6999 -4.8214

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