GENERAL INFO

Title: 000054941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1876.75093211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2118 2.8806 -1.4484 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7198 -149.0270 -149.6899 3.8124 4.2213 0.9968

JOB |

Energies

Energy Value Units
SCF Done: -1876.75084218 Eh
Zero-point correction 0.358103 Eh
Thermal correction to Energy 0.383423 Eh
Thermal correction to Enthalpy 0.384367 Eh
Thermal correction to Gibbs Free Energy 0.299263 Eh
Sum of electronic and zero-point Energies -1876.392739 Eh
Sum of electronic and thermal Energies -1876.367419 Eh
Sum of electronic and thermal Enthalpies -1876.366475 Eh
Sum of electronic and thermal Free Energies -1876.451579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 2.5233 -1.8964 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6694 -148.9985 -150.1553 5.3264 3.0242 0.6508

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