GENERAL INFO

Title: 000131842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1614.13904561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2333 -0.2585 -0.0915 0.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5945 -177.3033 -174.6150 -9.8292 5.2540 -2.1448

JOB |

Energies

Energy Value Units
SCF Done: -1614.13888713 Eh
Zero-point correction 0.491500 Eh
Thermal correction to Energy 0.517695 Eh
Thermal correction to Enthalpy 0.518640 Eh
Thermal correction to Gibbs Free Energy 0.431102 Eh
Sum of electronic and zero-point Energies -1613.647387 Eh
Sum of electronic and thermal Energies -1613.621192 Eh
Sum of electronic and thermal Enthalpies -1613.620248 Eh
Sum of electronic and thermal Free Energies -1613.707785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2211 0.2614 -0.1112 0.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5448 -175.9875 -174.9102 -9.4015 -4.0844 2.6315

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