GENERAL INFO

Title: 000129140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 3 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: -1586.65475538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5446 4.3603 0.4770 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9288 -160.8527 -162.9982 1.7945 -1.2018 11.3652

JOB |

Energies

Energy Value Units
SCF Done: -1586.65461684 Eh
Zero-point correction 0.390224 Eh
Thermal correction to Energy 0.413318 Eh
Thermal correction to Enthalpy 0.414262 Eh
Thermal correction to Gibbs Free Energy 0.336785 Eh
Sum of electronic and zero-point Energies -1586.264393 Eh
Sum of electronic and thermal Energies -1586.241299 Eh
Sum of electronic and thermal Enthalpies -1586.240355 Eh
Sum of electronic and thermal Free Energies -1586.317832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 4.4462 0.7867 4.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9773 -162.0235 -161.8074 1.9686 -1.5670 11.8022

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