GENERAL INFO

Title: 000299994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23ClN4
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: -1377.42781909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0965 -2.7595 -0.4487 8.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4310 -141.6737 -146.9390 10.6292 -11.0064 -3.9950

JOB |

Energies

Energy Value Units
SCF Done: -1377.42775015 Eh
Zero-point correction 0.379669 Eh
Thermal correction to Energy 0.401706 Eh
Thermal correction to Enthalpy 0.402650 Eh
Thermal correction to Gibbs Free Energy 0.325209 Eh
Sum of electronic and zero-point Energies -1377.048081 Eh
Sum of electronic and thermal Energies -1377.026044 Eh
Sum of electronic and thermal Enthalpies -1377.025100 Eh
Sum of electronic and thermal Free Energies -1377.102541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0779 -2.1572 1.8614 8.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5560 -140.0977 -149.1467 -15.0127 -3.3708 -0.8874

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