GENERAL INFO

Title: 000088130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 2 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: -1932.09857550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 1.0183 -3.3223 4.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7262 -162.2222 -149.8047 8.5175 -15.9014 -3.6447

JOB |

Energies

Energy Value Units
SCF Done: -1932.09854680 Eh
Zero-point correction 0.376823 Eh
Thermal correction to Energy 0.403406 Eh
Thermal correction to Enthalpy 0.404350 Eh
Thermal correction to Gibbs Free Energy 0.312468 Eh
Sum of electronic and zero-point Energies -1931.721724 Eh
Sum of electronic and thermal Energies -1931.695141 Eh
Sum of electronic and thermal Enthalpies -1931.694197 Eh
Sum of electronic and thermal Free Energies -1931.786079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5140 1.0691 3.3300 4.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7164 -161.9346 -149.9492 -9.0288 -17.5312 3.6055

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