GENERAL INFO

Title: 000194701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 Cl 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1671.02467244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5354 -0.3876 -0.6373 1.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6923 -181.4816 -183.0751 17.7546 18.8947 -6.3576

JOB |

Energies

Energy Value Units
SCF Done: -1671.02466675 Eh
Zero-point correction 0.471494 Eh
Thermal correction to Energy 0.500541 Eh
Thermal correction to Enthalpy 0.501485 Eh
Thermal correction to Gibbs Free Energy 0.408423 Eh
Sum of electronic and zero-point Energies -1670.553173 Eh
Sum of electronic and thermal Energies -1670.524126 Eh
Sum of electronic and thermal Enthalpies -1670.523182 Eh
Sum of electronic and thermal Free Energies -1670.616244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5073 -0.7786 0.1925 1.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3995 -186.7340 -175.9490 -27.2308 1.6005 1.1510

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