GENERAL INFO

Title: 000291001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182229
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: -1015.31307036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1874 -3.9697 1.3268 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2376 -98.5052 -92.8069 -3.5007 -4.2165 2.3363

JOB |

Energies

Energy Value Units
SCF Done: -1015.31299604 Eh
Zero-point correction 0.189394 Eh
Thermal correction to Energy 0.201970 Eh
Thermal correction to Enthalpy 0.202914 Eh
Thermal correction to Gibbs Free Energy 0.148713 Eh
Sum of electronic and zero-point Energies -1015.123602 Eh
Sum of electronic and thermal Energies -1015.111026 Eh
Sum of electronic and thermal Enthalpies -1015.110082 Eh
Sum of electronic and thermal Free Energies -1015.164283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7872 -4.1154 0.0414 4.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4008 -96.0035 -92.5882 -4.1782 -4.1416 0.3131

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