GENERAL INFO

Title: 000219327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128973
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: -1015.33588093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4598 -0.0877 -0.0011 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6283 -78.0831 -100.6466 4.1498 0.0218 -0.0419

JOB |

Energies

Energy Value Units
SCF Done: -1015.33588666 Eh
Zero-point correction 0.189693 Eh
Thermal correction to Energy 0.202312 Eh
Thermal correction to Enthalpy 0.203256 Eh
Thermal correction to Gibbs Free Energy 0.148350 Eh
Sum of electronic and zero-point Energies -1015.146193 Eh
Sum of electronic and thermal Energies -1015.133575 Eh
Sum of electronic and thermal Enthalpies -1015.132631 Eh
Sum of electronic and thermal Free Energies -1015.187537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4609 -0.0681 0.0001 1.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2472 -77.9835 -100.6465 3.5793 0.0066 0.0015

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