GENERAL INFO

Title: 000251930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN
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: -1015.38453770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3274 1.9251 -0.0028 5.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8835 -82.3808 -100.4364 -6.9353 -0.0211 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1015.38453978 Eh
Zero-point correction 0.191357 Eh
Thermal correction to Energy 0.203442 Eh
Thermal correction to Enthalpy 0.204386 Eh
Thermal correction to Gibbs Free Energy 0.153190 Eh
Sum of electronic and zero-point Energies -1015.193182 Eh
Sum of electronic and thermal Energies -1015.181098 Eh
Sum of electronic and thermal Enthalpies -1015.180154 Eh
Sum of electronic and thermal Free Energies -1015.231350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4724 1.4622 -0.0039 5.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4234 -80.8352 -100.4360 -6.0095 -0.0242 0.0009

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