GENERAL INFO

Title: 000054922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1723.19106964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1739 -4.4721 2.7406 5.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4465 -154.3477 -167.3401 -11.6210 6.4591 -0.7898

JOB |

Energies

Energy Value Units
SCF Done: -1723.19107288 Eh
Zero-point correction 0.435684 Eh
Thermal correction to Energy 0.463733 Eh
Thermal correction to Enthalpy 0.464677 Eh
Thermal correction to Gibbs Free Energy 0.374935 Eh
Sum of electronic and zero-point Energies -1722.755389 Eh
Sum of electronic and thermal Energies -1722.727340 Eh
Sum of electronic and thermal Enthalpies -1722.726396 Eh
Sum of electronic and thermal Free Energies -1722.816137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7537 -5.4246 2.7177 6.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6577 -153.0860 -167.6223 -10.3758 3.6079 -0.4477

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