GENERAL INFO

Title: 000117302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 Cl 1 N 1 O 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: -1742.72271384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2366 1.7424 5.2873 8.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1084 -181.7076 -202.0594 12.2958 17.3353 12.7639

JOB |

Energies

Energy Value Units
SCF Done: -1742.72272753 Eh
Zero-point correction 0.414606 Eh
Thermal correction to Energy 0.439174 Eh
Thermal correction to Enthalpy 0.440118 Eh
Thermal correction to Gibbs Free Energy 0.360270 Eh
Sum of electronic and zero-point Energies -1742.308122 Eh
Sum of electronic and thermal Energies -1742.283553 Eh
Sum of electronic and thermal Enthalpies -1742.282609 Eh
Sum of electronic and thermal Free Energies -1742.362458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2992 0.8843 5.4231 8.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1941 -181.8134 -200.0022 11.0424 16.8984 16.5602

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