GENERAL INFO

Title: 000197039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Cl 1 N 3
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: -1552.91581799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 -2.2010 2.5774 3.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6911 -164.4594 -164.0269 -10.7873 -9.3368 -8.4310

JOB |

Energies

Energy Value Units
SCF Done: -1552.91585294 Eh
Zero-point correction 0.444501 Eh
Thermal correction to Energy 0.470077 Eh
Thermal correction to Enthalpy 0.471021 Eh
Thermal correction to Gibbs Free Energy 0.384817 Eh
Sum of electronic and zero-point Energies -1552.471352 Eh
Sum of electronic and thermal Energies -1552.445776 Eh
Sum of electronic and thermal Enthalpies -1552.444832 Eh
Sum of electronic and thermal Free Energies -1552.531036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5130 -2.7349 1.9675 3.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7967 -160.3360 -167.2702 -7.4852 -10.4758 -6.4083

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