GENERAL INFO

Title: 000200409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 2 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: -1534.88110255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2009 -0.8345 -0.4538 3.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4738 -148.6778 -163.7332 30.5124 3.8286 -3.8410

JOB |

Energies

Energy Value Units
SCF Done: -1534.88107600 Eh
Zero-point correction 0.439606 Eh
Thermal correction to Energy 0.463710 Eh
Thermal correction to Enthalpy 0.464654 Eh
Thermal correction to Gibbs Free Energy 0.382911 Eh
Sum of electronic and zero-point Energies -1534.441470 Eh
Sum of electronic and thermal Energies -1534.417366 Eh
Sum of electronic and thermal Enthalpies -1534.416422 Eh
Sum of electronic and thermal Free Energies -1534.498165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1960 0.8385 -0.4797 3.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2040 -148.4353 -163.8532 30.2804 -4.2444 3.5064

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