GENERAL INFO

Title: 000227313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO
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: -1052.48132298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5086 1.3760 0.1332 2.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6641 -92.1768 -98.4703 3.8578 -1.2561 -0.7627

JOB |

Energies

Energy Value Units
SCF Done: -1052.48135379 Eh
Zero-point correction 0.190279 Eh
Thermal correction to Energy 0.202919 Eh
Thermal correction to Enthalpy 0.203864 Eh
Thermal correction to Gibbs Free Energy 0.149543 Eh
Sum of electronic and zero-point Energies -1052.291075 Eh
Sum of electronic and thermal Energies -1052.278434 Eh
Sum of electronic and thermal Enthalpies -1052.277490 Eh
Sum of electronic and thermal Free Energies -1052.331811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2632 -1.6091 -0.0070 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4839 -93.8212 -98.5930 -2.0364 0.0014 -0.1005

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