GENERAL INFO

Title: 000091097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 Cl 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2051.48674493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4134 1.8520 -1.8637 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3742 -195.9513 -177.0393 -3.0039 -4.6103 -1.5473

JOB |

Energies

Energy Value Units
SCF Done: -2051.48670151 Eh
Zero-point correction 0.462699 Eh
Thermal correction to Energy 0.489392 Eh
Thermal correction to Enthalpy 0.490336 Eh
Thermal correction to Gibbs Free Energy 0.401551 Eh
Sum of electronic and zero-point Energies -2051.024003 Eh
Sum of electronic and thermal Energies -2050.997310 Eh
Sum of electronic and thermal Enthalpies -2050.996366 Eh
Sum of electronic and thermal Free Energies -2051.085150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3549 1.6471 2.0848 2.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6685 -195.3504 -176.0523 2.9822 -3.1615 0.1800

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