GENERAL INFO

Title: 000063881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 4 O 1
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: -1371.73334058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8537 -3.7306 0.5361 6.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5716 -117.9090 -138.3342 23.4718 -0.8219 -0.2528

JOB |

Energies

Energy Value Units
SCF Done: -1371.73335325 Eh
Zero-point correction 0.284559 Eh
Thermal correction to Energy 0.303588 Eh
Thermal correction to Enthalpy 0.304532 Eh
Thermal correction to Gibbs Free Energy 0.234608 Eh
Sum of electronic and zero-point Energies -1371.448794 Eh
Sum of electronic and thermal Energies -1371.429765 Eh
Sum of electronic and thermal Enthalpies -1371.428821 Eh
Sum of electronic and thermal Free Energies -1371.498745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2342 3.0673 0.4472 6.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3510 -112.6684 -138.2858 16.1696 -0.1598 0.4730

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