GENERAL INFO

Title: 000090827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 1 N 2 O 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: -1726.34896791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3969 1.4320 1.9638 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7676 -186.0349 -177.7097 -27.1652 9.3436 -3.8662

JOB |

Energies

Energy Value Units
SCF Done: -1726.34898651 Eh
Zero-point correction 0.490888 Eh
Thermal correction to Energy 0.520027 Eh
Thermal correction to Enthalpy 0.520971 Eh
Thermal correction to Gibbs Free Energy 0.425135 Eh
Sum of electronic and zero-point Energies -1725.858099 Eh
Sum of electronic and thermal Energies -1725.828960 Eh
Sum of electronic and thermal Enthalpies -1725.828016 Eh
Sum of electronic and thermal Free Energies -1725.923851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 1.4423 -1.9101 2.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8846 -184.6337 -177.8359 25.7447 10.9988 3.1350

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