GENERAL INFO

Title: 000210715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25ClN2O2
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: -1762.05041531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8129 -0.8923 -0.8508 3.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4919 -172.6908 -198.1128 21.5657 0.2053 -1.8988

JOB |

Energies

Energy Value Units
SCF Done: -1762.05038089 Eh
Zero-point correction 0.453142 Eh
Thermal correction to Energy 0.480860 Eh
Thermal correction to Enthalpy 0.481804 Eh
Thermal correction to Gibbs Free Energy 0.391074 Eh
Sum of electronic and zero-point Energies -1761.597238 Eh
Sum of electronic and thermal Energies -1761.569521 Eh
Sum of electronic and thermal Enthalpies -1761.568577 Eh
Sum of electronic and thermal Free Energies -1761.659307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 -0.8669 0.8927 3.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0271 -172.4215 -198.0846 -21.4036 1.9293 0.5274

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