GENERAL INFO

Title: 000269918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN4O2
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: -1371.96056211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8499 -3.1187 1.4772 3.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6263 -124.6944 -137.1135 3.3821 4.0520 1.1569

JOB |

Energies

Energy Value Units
SCF Done: -1371.96054009 Eh
Zero-point correction 0.297437 Eh
Thermal correction to Energy 0.317743 Eh
Thermal correction to Enthalpy 0.318687 Eh
Thermal correction to Gibbs Free Energy 0.245612 Eh
Sum of electronic and zero-point Energies -1371.663103 Eh
Sum of electronic and thermal Energies -1371.642797 Eh
Sum of electronic and thermal Enthalpies -1371.641853 Eh
Sum of electronic and thermal Free Energies -1371.714929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9845 3.4007 0.3142 3.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1527 -128.1774 -132.5883 -1.7484 -6.3415 5.3188

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