GENERAL INFO

Title: 000016088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 5
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: -1311.43361306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 3.9906 0.0004 3.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7341 -136.2891 -133.9577 0.0503 -5.2490 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1311.43361507 Eh
Zero-point correction 0.246456 Eh
Thermal correction to Energy 0.263499 Eh
Thermal correction to Enthalpy 0.264443 Eh
Thermal correction to Gibbs Free Energy 0.199339 Eh
Sum of electronic and zero-point Energies -1311.187159 Eh
Sum of electronic and thermal Energies -1311.170116 Eh
Sum of electronic and thermal Enthalpies -1311.169172 Eh
Sum of electronic and thermal Free Energies -1311.234276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.9906 0.0002 3.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5031 -133.9581 -134.1882 0.0023 4.5054 -0.0006

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