GENERAL INFO

Title: 000201929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1656.29635752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9815 2.7991 -2.2656 5.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7384 -176.0571 -168.1132 -6.9544 11.7425 7.8624

JOB |

Energies

Energy Value Units
SCF Done: -1656.29629493 Eh
Zero-point correction 0.426681 Eh
Thermal correction to Energy 0.452600 Eh
Thermal correction to Enthalpy 0.453545 Eh
Thermal correction to Gibbs Free Energy 0.365116 Eh
Sum of electronic and zero-point Energies -1655.869614 Eh
Sum of electronic and thermal Energies -1655.843695 Eh
Sum of electronic and thermal Enthalpies -1655.842750 Eh
Sum of electronic and thermal Free Energies -1655.931179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 5.0939 -1.6941 5.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2097 -167.7995 -165.2690 2.7662 10.5001 -4.7956

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