GENERAL INFO

Title: 000240724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148449
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: -1052.42642625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8880 -1.1672 -2.2627 3.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9932 -91.5388 -87.5630 12.4930 -0.3625 -1.6764

JOB |

Energies

Energy Value Units
SCF Done: -1052.42640580 Eh
Zero-point correction 0.188105 Eh
Thermal correction to Energy 0.201055 Eh
Thermal correction to Enthalpy 0.201999 Eh
Thermal correction to Gibbs Free Energy 0.146131 Eh
Sum of electronic and zero-point Energies -1052.238301 Eh
Sum of electronic and thermal Energies -1052.225351 Eh
Sum of electronic and thermal Enthalpies -1052.224407 Eh
Sum of electronic and thermal Free Energies -1052.280275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0601 0.0092 2.4086 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6505 -87.2282 -88.8878 -8.5473 3.8912 1.5059

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