GENERAL INFO

Title: 000285474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN3O2
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: -1313.11423368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5682 0.9455 -0.6380 5.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0327 -125.4786 -121.5802 8.2169 10.3897 3.0863

JOB |

Energies

Energy Value Units
SCF Done: -1313.11421215 Eh
Zero-point correction 0.216271 Eh
Thermal correction to Energy 0.232626 Eh
Thermal correction to Enthalpy 0.233570 Eh
Thermal correction to Gibbs Free Energy 0.170133 Eh
Sum of electronic and zero-point Energies -1312.897941 Eh
Sum of electronic and thermal Energies -1312.881586 Eh
Sum of electronic and thermal Enthalpies -1312.880642 Eh
Sum of electronic and thermal Free Energies -1312.944079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4638 -1.5075 0.4255 5.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8391 -121.2730 -121.8876 -11.0497 -7.8071 5.4891

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