GENERAL INFO

Title: 000281007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN
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: -939.261318030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4416 1.3891 -2.0635 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2785 -79.3625 -86.5007 -4.2073 -8.1213 -3.1538

JOB |

Energies

Energy Value Units
SCF Done: -939.261303607 Eh
Zero-point correction 0.178884 Eh
Thermal correction to Energy 0.190034 Eh
Thermal correction to Enthalpy 0.190979 Eh
Thermal correction to Gibbs Free Energy 0.141144 Eh
Sum of electronic and zero-point Energies -939.082420 Eh
Sum of electronic and thermal Energies -939.071269 Eh
Sum of electronic and thermal Enthalpies -939.070325 Eh
Sum of electronic and thermal Free Energies -939.120160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4718 -1.4017 2.0333 2.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3234 -79.2399 -85.1183 5.2240 7.4653 -2.6271

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