GENERAL INFO

Title: 000015958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 3 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: -1275.99172611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 -8.5738 -0.0455 8.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3598 -138.2575 -125.5232 13.6860 -0.1600 -1.5812

JOB |

Energies

Energy Value Units
SCF Done: -1275.99171687 Eh
Zero-point correction 0.216194 Eh
Thermal correction to Energy 0.232320 Eh
Thermal correction to Enthalpy 0.233264 Eh
Thermal correction to Gibbs Free Energy 0.169982 Eh
Sum of electronic and zero-point Energies -1275.775523 Eh
Sum of electronic and thermal Energies -1275.759397 Eh
Sum of electronic and thermal Enthalpies -1275.758452 Eh
Sum of electronic and thermal Free Energies -1275.821735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5953 -8.5904 0.8970 8.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9387 -137.2228 -126.0761 -18.9911 1.6195 3.3557

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