GENERAL INFO

Title: 000115460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1651.22374247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0380 -1.3568 0.8508 2.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9609 -184.8345 -180.2315 -15.1164 12.4581 1.5854

JOB |

Energies

Energy Value Units
SCF Done: -1651.22373333 Eh
Zero-point correction 0.487575 Eh
Thermal correction to Energy 0.515373 Eh
Thermal correction to Enthalpy 0.516317 Eh
Thermal correction to Gibbs Free Energy 0.423744 Eh
Sum of electronic and zero-point Energies -1650.736158 Eh
Sum of electronic and thermal Energies -1650.708361 Eh
Sum of electronic and thermal Enthalpies -1650.707416 Eh
Sum of electronic and thermal Free Energies -1650.799989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1305 1.1610 0.9084 2.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2254 -181.9763 -180.6389 -13.9611 -12.7572 -0.6611

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