GENERAL INFO

Title: 000117068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 4
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: -1220.41839182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1033 -0.3481 0.0509 6.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9105 -112.6846 -118.7579 6.0050 -0.7159 2.5286

JOB |

Energies

Energy Value Units
SCF Done: -1220.41840592 Eh
Zero-point correction 0.264415 Eh
Thermal correction to Energy 0.282902 Eh
Thermal correction to Enthalpy 0.283846 Eh
Thermal correction to Gibbs Free Energy 0.215185 Eh
Sum of electronic and zero-point Energies -1220.153991 Eh
Sum of electronic and thermal Energies -1220.135504 Eh
Sum of electronic and thermal Enthalpies -1220.134559 Eh
Sum of electronic and thermal Free Energies -1220.203221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1133 0.0132 -0.0264 6.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4537 -111.9662 -118.7827 -5.2922 -0.8636 -2.4143

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