GENERAL INFO

Title: 000091091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1576.09656653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1322 2.4422 -1.2049 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9816 -177.8383 -175.4158 7.0461 -7.7889 1.8151

JOB |

Energies

Energy Value Units
SCF Done: -1576.09654348 Eh
Zero-point correction 0.483231 Eh
Thermal correction to Energy 0.510181 Eh
Thermal correction to Enthalpy 0.511125 Eh
Thermal correction to Gibbs Free Energy 0.419659 Eh
Sum of electronic and zero-point Energies -1575.613312 Eh
Sum of electronic and thermal Energies -1575.586362 Eh
Sum of electronic and thermal Enthalpies -1575.585418 Eh
Sum of electronic and thermal Free Energies -1575.676885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3564 2.3010 1.2501 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4491 -176.0538 -175.5638 -4.1236 -7.8322 -0.9867

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