GENERAL INFO

Title: 000003407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 3 O 3
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: -1662.98718990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4591 -0.1903 -2.9158 5.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2568 -168.3282 -168.8201 -5.5451 -0.7638 5.8630

JOB |

Energies

Energy Value Units
SCF Done: -1662.98722629 Eh
Zero-point correction 0.417169 Eh
Thermal correction to Energy 0.443101 Eh
Thermal correction to Enthalpy 0.444045 Eh
Thermal correction to Gibbs Free Energy 0.359154 Eh
Sum of electronic and zero-point Energies -1662.570057 Eh
Sum of electronic and thermal Energies -1662.544126 Eh
Sum of electronic and thermal Enthalpies -1662.543181 Eh
Sum of electronic and thermal Free Energies -1662.628072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0545 -2.0506 2.7888 5.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1618 -172.7216 -169.6160 7.0414 -3.5918 -5.4254

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