GENERAL INFO

Title: 000238776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145210
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: -1015.33685466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -1.6919 -0.0160 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2844 -90.1944 -91.5499 -0.1375 -0.0039 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1015.33685476 Eh
Zero-point correction 0.188947 Eh
Thermal correction to Energy 0.200781 Eh
Thermal correction to Enthalpy 0.201725 Eh
Thermal correction to Gibbs Free Energy 0.149258 Eh
Sum of electronic and zero-point Energies -1015.147908 Eh
Sum of electronic and thermal Energies -1015.136074 Eh
Sum of electronic and thermal Enthalpies -1015.135130 Eh
Sum of electronic and thermal Free Energies -1015.187597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 1.6790 -0.0153 1.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5074 -90.1663 -91.5502 -0.8280 0.0098 0.0005

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