GENERAL INFO

Title: 000295726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN3O2
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: -1315.49690837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6232 -0.3807 0.1869 0.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7236 -121.3058 -126.0190 13.3657 0.4914 0.1734

JOB |

Energies

Energy Value Units
SCF Done: -1315.49691370 Eh
Zero-point correction 0.257742 Eh
Thermal correction to Energy 0.276741 Eh
Thermal correction to Enthalpy 0.277685 Eh
Thermal correction to Gibbs Free Energy 0.207831 Eh
Sum of electronic and zero-point Energies -1315.239172 Eh
Sum of electronic and thermal Energies -1315.220173 Eh
Sum of electronic and thermal Enthalpies -1315.219229 Eh
Sum of electronic and thermal Free Energies -1315.289083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6209 -0.3895 0.1766 0.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8004 -121.5261 -125.9789 13.1389 0.7448 0.2111

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