GENERAL INFO

Title: 000130582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 2 N 2 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: -1954.10992127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0098 1.7806 0.5535 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5664 -175.8939 -176.8235 5.0280 -23.2654 3.0638

JOB |

Energies

Energy Value Units
SCF Done: -1954.10994141 Eh
Zero-point correction 0.393710 Eh
Thermal correction to Energy 0.420516 Eh
Thermal correction to Enthalpy 0.421460 Eh
Thermal correction to Gibbs Free Energy 0.331214 Eh
Sum of electronic and zero-point Energies -1953.716232 Eh
Sum of electronic and thermal Energies -1953.689425 Eh
Sum of electronic and thermal Enthalpies -1953.688481 Eh
Sum of electronic and thermal Free Energies -1953.778728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0502 0.8608 -1.6039 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9626 -174.7723 -175.8425 -23.3412 -8.6529 -1.8044

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