GENERAL INFO

Title: 000032136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 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: -1725.19216303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9588 -2.6764 -0.1451 3.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5712 -202.8055 -179.7339 13.2833 1.8567 7.0363

JOB |

Energies

Energy Value Units
SCF Done: -1725.19203896 Eh
Zero-point correction 0.469248 Eh
Thermal correction to Energy 0.496681 Eh
Thermal correction to Enthalpy 0.497625 Eh
Thermal correction to Gibbs Free Energy 0.408343 Eh
Sum of electronic and zero-point Energies -1724.722791 Eh
Sum of electronic and thermal Energies -1724.695358 Eh
Sum of electronic and thermal Enthalpies -1724.694414 Eh
Sum of electronic and thermal Free Energies -1724.783696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6674 -2.8544 -0.3051 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7352 -201.5190 -179.0104 13.7213 2.0191 5.6384

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