GENERAL INFO

Title: 000060745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1161.76251563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 -1.9974 -0.9186 2.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7302 -125.6044 -98.1231 -8.2529 -5.3363 -3.7166

JOB |

Energies

Energy Value Units
SCF Done: -1161.76250808 Eh
Zero-point correction 0.198101 Eh
Thermal correction to Energy 0.212366 Eh
Thermal correction to Enthalpy 0.213311 Eh
Thermal correction to Gibbs Free Energy 0.155111 Eh
Sum of electronic and zero-point Energies -1161.564407 Eh
Sum of electronic and thermal Energies -1161.550142 Eh
Sum of electronic and thermal Enthalpies -1161.549198 Eh
Sum of electronic and thermal Free Energies -1161.607397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7367 2.4663 -0.5391 2.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7296 -128.1945 -99.2043 -2.5879 4.1843 -1.4843

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