GENERAL INFO

Title: 000182820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1630.61389489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7994 -1.7261 1.5966 3.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0561 -149.4725 -170.2372 -11.8163 18.0151 14.6107

JOB |

Energies

Energy Value Units
SCF Done: -1630.61393734 Eh
Zero-point correction 0.490038 Eh
Thermal correction to Energy 0.517470 Eh
Thermal correction to Enthalpy 0.518414 Eh
Thermal correction to Gibbs Free Energy 0.429400 Eh
Sum of electronic and zero-point Energies -1630.123899 Eh
Sum of electronic and thermal Energies -1630.096467 Eh
Sum of electronic and thermal Enthalpies -1630.095523 Eh
Sum of electronic and thermal Free Energies -1630.184537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3277 2.2197 2.2959 4.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9690 -145.2506 -171.8979 -10.6731 -20.1842 -10.6157

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