GENERAL INFO

Title: 000184964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 3 O 2
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: -1316.61284117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 -3.9673 -2.2305 4.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0438 -124.0401 -127.1574 3.0731 13.2132 -3.1891

JOB |

Energies

Energy Value Units
SCF Done: -1316.61284555 Eh
Zero-point correction 0.277617 Eh
Thermal correction to Energy 0.297399 Eh
Thermal correction to Enthalpy 0.298343 Eh
Thermal correction to Gibbs Free Energy 0.227051 Eh
Sum of electronic and zero-point Energies -1316.335228 Eh
Sum of electronic and thermal Energies -1316.315446 Eh
Sum of electronic and thermal Enthalpies -1316.314502 Eh
Sum of electronic and thermal Free Energies -1316.385794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2496 -3.8242 2.1456 4.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1629 -128.7885 -123.3237 -9.5290 9.4841 6.5896

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