GENERAL INFO

Title: 000063973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 N 6 O 1
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: -1828.30321324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7743 -0.5543 -0.6243 5.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0066 -199.5736 -201.4132 -0.6490 7.2557 0.9220

JOB |

Energies

Energy Value Units
SCF Done: -1828.30314392 Eh
Zero-point correction 0.429871 Eh
Thermal correction to Energy 0.460116 Eh
Thermal correction to Enthalpy 0.461060 Eh
Thermal correction to Gibbs Free Energy 0.364904 Eh
Sum of electronic and zero-point Energies -1827.873272 Eh
Sum of electronic and thermal Energies -1827.843028 Eh
Sum of electronic and thermal Enthalpies -1827.842084 Eh
Sum of electronic and thermal Free Energies -1827.938240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4668 2.0027 0.3884 5.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1833 -196.3201 -202.0197 -15.0383 -5.0779 1.5654

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