GENERAL INFO

Title: 000044000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 1 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: -1477.23757369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0614 2.3183 0.9572 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4229 -150.3469 -152.2991 -8.4746 6.8946 2.3748

JOB |

Energies

Energy Value Units
SCF Done: -1477.23752799 Eh
Zero-point correction 0.375415 Eh
Thermal correction to Energy 0.399192 Eh
Thermal correction to Enthalpy 0.400136 Eh
Thermal correction to Gibbs Free Energy 0.320580 Eh
Sum of electronic and zero-point Energies -1476.862113 Eh
Sum of electronic and thermal Energies -1476.838336 Eh
Sum of electronic and thermal Enthalpies -1476.837392 Eh
Sum of electronic and thermal Free Energies -1476.916948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4295 2.6862 -1.1338 3.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8176 -147.2292 -151.6343 6.3950 6.2049 -0.9739

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