GENERAL INFO

Title: 000003658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1877
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: -1534.86688313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 0.3146 -3.3711 3.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0917 -165.5808 -153.5586 -27.4465 -13.8261 0.7409

JOB |

Energies

Energy Value Units
SCF Done: -1534.86685661 Eh
Zero-point correction 0.438977 Eh
Thermal correction to Energy 0.463854 Eh
Thermal correction to Enthalpy 0.464798 Eh
Thermal correction to Gibbs Free Energy 0.380321 Eh
Sum of electronic and zero-point Energies -1534.427879 Eh
Sum of electronic and thermal Energies -1534.403003 Eh
Sum of electronic and thermal Enthalpies -1534.402059 Eh
Sum of electronic and thermal Free Energies -1534.486536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3570 0.7691 3.2930 3.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7823 -160.0041 -152.7962 22.6472 -17.2559 -0.4166

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