GENERAL INFO

Title: 000216237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25ClN2O3
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: -1799.20460881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8317 1.1175 -5.9110 7.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0426 -186.1213 -202.3372 -17.4976 -6.5139 1.2547

JOB |

Energies

Energy Value Units
SCF Done: -1799.20457312 Eh
Zero-point correction 0.449933 Eh
Thermal correction to Energy 0.479474 Eh
Thermal correction to Enthalpy 0.480419 Eh
Thermal correction to Gibbs Free Energy 0.386942 Eh
Sum of electronic and zero-point Energies -1798.754640 Eh
Sum of electronic and thermal Energies -1798.725099 Eh
Sum of electronic and thermal Enthalpies -1798.724155 Eh
Sum of electronic and thermal Free Energies -1798.817631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9683 -1.3953 5.7357 7.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8438 -185.5699 -202.5376 17.9886 5.4130 2.2314

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