GENERAL INFO

Title: 000228444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClN
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: -1014.13750165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1009 -1.0048 0.0007 6.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8813 -91.4442 -88.8109 1.5518 0.0001 -0.0258

JOB |

Energies

Energy Value Units
SCF Done: -1014.13749718 Eh
Zero-point correction 0.166501 Eh
Thermal correction to Energy 0.178038 Eh
Thermal correction to Enthalpy 0.178983 Eh
Thermal correction to Gibbs Free Energy 0.127818 Eh
Sum of electronic and zero-point Energies -1013.970996 Eh
Sum of electronic and thermal Energies -1013.959459 Eh
Sum of electronic and thermal Enthalpies -1013.958515 Eh
Sum of electronic and thermal Free Energies -1014.009679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1595 -0.5381 -0.0012 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3027 -91.1221 -88.8114 -1.5179 0.0022 -0.0316

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