GENERAL INFO

Title: 000094084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 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: -1525.27338123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4128 1.1227 0.0401 14.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0246 -162.2210 -155.8561 -5.3390 -1.6721 5.3844

JOB |

Energies

Energy Value Units
SCF Done: -1525.27336155 Eh
Zero-point correction 0.338895 Eh
Thermal correction to Energy 0.364228 Eh
Thermal correction to Enthalpy 0.365173 Eh
Thermal correction to Gibbs Free Energy 0.280165 Eh
Sum of electronic and zero-point Energies -1524.934467 Eh
Sum of electronic and thermal Energies -1524.909133 Eh
Sum of electronic and thermal Enthalpies -1524.908189 Eh
Sum of electronic and thermal Free Energies -1524.993197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4379 -0.7210 -0.1418 14.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5481 -161.5723 -156.0326 3.5008 1.1028 5.5126

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