GENERAL INFO

Title: 000086261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 2 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: -1845.25654849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6915 0.5302 -4.5927 4.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3148 -162.8579 -167.4274 7.1107 1.2070 -0.2472

JOB |

Energies

Energy Value Units
SCF Done: -1845.25659450 Eh
Zero-point correction 0.441548 Eh
Thermal correction to Energy 0.469961 Eh
Thermal correction to Enthalpy 0.470905 Eh
Thermal correction to Gibbs Free Energy 0.380088 Eh
Sum of electronic and zero-point Energies -1844.815046 Eh
Sum of electronic and thermal Energies -1844.786634 Eh
Sum of electronic and thermal Enthalpies -1844.785689 Eh
Sum of electronic and thermal Free Energies -1844.876506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9568 4.5626 -0.3358 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7704 -165.9211 -162.2989 -0.8420 8.3575 -1.0605

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