GENERAL INFO

Title: 000032140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 Cl 1 N 2 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: -1650.07382034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0613 0.4427 1.0209 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4628 -173.7351 -189.8394 -5.3544 0.2512 0.2043

JOB |

Energies

Energy Value Units
SCF Done: -1650.07381041 Eh
Zero-point correction 0.465071 Eh
Thermal correction to Energy 0.492763 Eh
Thermal correction to Enthalpy 0.493708 Eh
Thermal correction to Gibbs Free Energy 0.401571 Eh
Sum of electronic and zero-point Energies -1649.608739 Eh
Sum of electronic and thermal Energies -1649.581047 Eh
Sum of electronic and thermal Enthalpies -1649.580103 Eh
Sum of electronic and thermal Free Energies -1649.672240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9906 -0.6296 -1.1283 3.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4691 -173.3208 -189.8016 2.1464 -0.2645 1.2916

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