GENERAL INFO

Title: 000158215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 6 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: -1635.95271708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3239 6.7935 -2.5140 7.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2996 -162.5074 -160.0140 21.8539 14.3430 -12.1126

JOB |

Energies

Energy Value Units
SCF Done: -1635.95271437 Eh
Zero-point correction 0.375719 Eh
Thermal correction to Energy 0.402250 Eh
Thermal correction to Enthalpy 0.403194 Eh
Thermal correction to Gibbs Free Energy 0.314553 Eh
Sum of electronic and zero-point Energies -1635.576995 Eh
Sum of electronic and thermal Energies -1635.550465 Eh
Sum of electronic and thermal Enthalpies -1635.549520 Eh
Sum of electronic and thermal Free Energies -1635.638162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -6.2883 -3.6068 7.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1498 -161.1176 -155.0762 24.1424 -11.5190 8.6235

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