GENERAL INFO

Title: 000181245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 1 N 3
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: -1199.62891944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9513 -2.8541 -0.0001 6.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7513 -105.7279 -119.1671 7.3808 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1199.62898514 Eh
Zero-point correction 0.190899 Eh
Thermal correction to Energy 0.204274 Eh
Thermal correction to Enthalpy 0.205219 Eh
Thermal correction to Gibbs Free Energy 0.150346 Eh
Sum of electronic and zero-point Energies -1199.438086 Eh
Sum of electronic and thermal Energies -1199.424711 Eh
Sum of electronic and thermal Enthalpies -1199.423767 Eh
Sum of electronic and thermal Free Energies -1199.478639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0454 2.6494 0.0001 6.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9572 -105.2154 -119.1684 -6.0626 -0.0002 -0.0003

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