GENERAL INFO

Title: 000170535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 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: -1459.53866977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 3.0146 -2.2798 3.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6058 -146.8056 -156.2310 -3.4451 2.6167 3.0033

JOB |

Energies

Energy Value Units
SCF Done: -1459.53866584 Eh
Zero-point correction 0.418347 Eh
Thermal correction to Energy 0.444133 Eh
Thermal correction to Enthalpy 0.445077 Eh
Thermal correction to Gibbs Free Energy 0.358958 Eh
Sum of electronic and zero-point Energies -1459.120319 Eh
Sum of electronic and thermal Energies -1459.094533 Eh
Sum of electronic and thermal Enthalpies -1459.093588 Eh
Sum of electronic and thermal Free Energies -1459.179707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2530 -3.1251 1.9782 3.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1816 -146.4539 -155.1470 5.1353 -3.0930 3.0989

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