GENERAL INFO

Title: 000201956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 7
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: -1695.55188676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4558 2.6939 -2.6591 5.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7757 -180.8177 -174.6621 -4.8649 10.2253 8.5131

JOB |

Energies

Energy Value Units
SCF Done: -1695.55192452 Eh
Zero-point correction 0.453476 Eh
Thermal correction to Energy 0.480362 Eh
Thermal correction to Enthalpy 0.481306 Eh
Thermal correction to Gibbs Free Energy 0.391566 Eh
Sum of electronic and zero-point Energies -1695.098448 Eh
Sum of electronic and thermal Energies -1695.071563 Eh
Sum of electronic and thermal Enthalpies -1695.070619 Eh
Sum of electronic and thermal Free Energies -1695.160359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4374 -4.4030 2.1960 5.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8683 -174.2065 -171.2737 5.9055 -11.0361 0.6033

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