GENERAL INFO

Title: 000078290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1637.30525306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.8513 3.4144 -1.9860 34.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2394 -133.4429 -156.5665 -38.9617 8.3291 0.5381

JOB |

Energies

Energy Value Units
SCF Done: -1637.30530969 Eh
Zero-point correction 0.407692 Eh
Thermal correction to Energy 0.435187 Eh
Thermal correction to Enthalpy 0.436131 Eh
Thermal correction to Gibbs Free Energy 0.345749 Eh
Sum of electronic and zero-point Energies -1636.897618 Eh
Sum of electronic and thermal Energies -1636.870123 Eh
Sum of electronic and thermal Enthalpies -1636.869179 Eh
Sum of electronic and thermal Free Energies -1636.959561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.0338 -4.0042 1.7059 33.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9393 -131.2039 -156.8007 36.6470 -8.8857 -0.3769

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