GENERAL INFO

Title: 000019417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 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: -1091.43518971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0672 3.8396 0.0912 4.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1191 -104.3139 -110.5536 -1.9422 -0.9721 -2.0491

JOB |

Energies

Energy Value Units
SCF Done: -1091.43519633 Eh
Zero-point correction 0.200198 Eh
Thermal correction to Energy 0.214564 Eh
Thermal correction to Enthalpy 0.215508 Eh
Thermal correction to Gibbs Free Energy 0.156808 Eh
Sum of electronic and zero-point Energies -1091.234998 Eh
Sum of electronic and thermal Energies -1091.220633 Eh
Sum of electronic and thermal Enthalpies -1091.219689 Eh
Sum of electronic and thermal Free Energies -1091.278389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9302 -3.9028 0.2560 4.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4205 -104.2042 -110.7597 -3.7857 1.1503 1.6276

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