GENERAL INFO

Title: 000094324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.41181685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8367 1.9897 3.3105 3.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7189 -169.1630 -142.0344 -14.0916 -13.1206 2.1958

JOB |

Energies

Energy Value Units
SCF Done: -1500.41183239 Eh
Zero-point correction 0.482083 Eh
Thermal correction to Energy 0.509859 Eh
Thermal correction to Enthalpy 0.510803 Eh
Thermal correction to Gibbs Free Energy 0.421679 Eh
Sum of electronic and zero-point Energies -1499.929749 Eh
Sum of electronic and thermal Energies -1499.901973 Eh
Sum of electronic and thermal Enthalpies -1499.901029 Eh
Sum of electronic and thermal Free Energies -1499.990154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1425 -4.3632 0.2004 5.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9051 -140.3221 -167.9130 20.1441 -8.3735 6.7760

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