GENERAL INFO

Title: 000002166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 3 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: -1473.44714858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2736 -0.2152 1.2892 9.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9998 -152.6035 -156.1649 -12.6575 9.1866 -1.7691

JOB |

Energies

Energy Value Units
SCF Done: -1473.44712581 Eh
Zero-point correction 0.378048 Eh
Thermal correction to Energy 0.401335 Eh
Thermal correction to Enthalpy 0.402279 Eh
Thermal correction to Gibbs Free Energy 0.323486 Eh
Sum of electronic and zero-point Energies -1473.069078 Eh
Sum of electronic and thermal Energies -1473.045791 Eh
Sum of electronic and thermal Enthalpies -1473.044846 Eh
Sum of electronic and thermal Free Energies -1473.123640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2977 -0.0664 -1.1182 9.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3589 -154.0625 -156.8948 15.1633 -4.9973 0.0026

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