GENERAL INFO

Title: 000148859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1014.17302335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4343 -3.0990 -0.0001 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9160 -84.2191 -98.4309 -4.7328 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1014.17302910 Eh
Zero-point correction 0.169013 Eh
Thermal correction to Energy 0.179841 Eh
Thermal correction to Enthalpy 0.180786 Eh
Thermal correction to Gibbs Free Energy 0.131926 Eh
Sum of electronic and zero-point Energies -1014.004016 Eh
Sum of electronic and thermal Energies -1013.993188 Eh
Sum of electronic and thermal Enthalpies -1013.992244 Eh
Sum of electronic and thermal Free Energies -1014.041103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6152 2.9478 0.0001 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2194 -83.2788 -98.4313 3.0982 0.0000 0.0003

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