GENERAL INFO

Title: 000256454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162799
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: -1015.38385031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1245 -3.0764 0.0061 4.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7632 -86.8773 -100.4582 -3.9358 0.0337 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1015.38384775 Eh
Zero-point correction 0.191662 Eh
Thermal correction to Energy 0.203712 Eh
Thermal correction to Enthalpy 0.204656 Eh
Thermal correction to Gibbs Free Energy 0.153683 Eh
Sum of electronic and zero-point Energies -1015.192186 Eh
Sum of electronic and thermal Energies -1015.180136 Eh
Sum of electronic and thermal Enthalpies -1015.179192 Eh
Sum of electronic and thermal Free Energies -1015.230164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0029 -3.1952 -0.0061 4.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9467 -84.9895 -100.4580 4.9815 0.0326 0.0104

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