GENERAL INFO

Title: 000199379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118980
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: -1651.22880543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3617 -1.2642 0.4834 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2654 -182.8985 -169.9699 3.5752 8.7695 2.7911

JOB |

Energies

Energy Value Units
SCF Done: -1651.22877021 Eh
Zero-point correction 0.486846 Eh
Thermal correction to Energy 0.514584 Eh
Thermal correction to Enthalpy 0.515528 Eh
Thermal correction to Gibbs Free Energy 0.425257 Eh
Sum of electronic and zero-point Energies -1650.741924 Eh
Sum of electronic and thermal Energies -1650.714186 Eh
Sum of electronic and thermal Enthalpies -1650.713242 Eh
Sum of electronic and thermal Free Energies -1650.803513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4090 -1.1113 0.4175 4.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8927 -182.9013 -169.8004 5.7656 6.9494 3.1807

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