GENERAL INFO

Title: 000060680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 2 O 1
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: -1456.20837268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0676 -5.9871 -2.1366 6.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6812 -156.7960 -148.3896 9.0553 -9.5816 6.6381

JOB |

Energies

Energy Value Units
SCF Done: -1456.20846380 Eh
Zero-point correction 0.370041 Eh
Thermal correction to Energy 0.391968 Eh
Thermal correction to Enthalpy 0.392912 Eh
Thermal correction to Gibbs Free Energy 0.317945 Eh
Sum of electronic and zero-point Energies -1455.838423 Eh
Sum of electronic and thermal Energies -1455.816496 Eh
Sum of electronic and thermal Enthalpies -1455.815552 Eh
Sum of electronic and thermal Free Energies -1455.890518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 6.0962 2.0640 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5136 -156.6231 -147.8877 -11.5895 7.7072 7.6320

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