GENERAL INFO

Title: 000290822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN4O
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: -1449.04629009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1979 1.8166 1.1906 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6236 -148.7439 -136.8279 -3.8025 1.0597 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1449.04623803 Eh
Zero-point correction 0.316235 Eh
Thermal correction to Energy 0.337491 Eh
Thermal correction to Enthalpy 0.338435 Eh
Thermal correction to Gibbs Free Energy 0.264037 Eh
Sum of electronic and zero-point Energies -1448.730003 Eh
Sum of electronic and thermal Energies -1448.708747 Eh
Sum of electronic and thermal Enthalpies -1448.707803 Eh
Sum of electronic and thermal Free Energies -1448.782201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1998 -1.7770 1.2483 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5367 -147.2585 -136.8681 -4.9806 -1.7482 0.9450

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