GENERAL INFO

Title: 000270037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
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: -1090.49451620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4856 0.7486 0.3557 3.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0742 -100.8526 -103.8104 -4.8464 -2.8930 3.2857

JOB |

Energies

Energy Value Units
SCF Done: -1090.49448286 Eh
Zero-point correction 0.193230 Eh
Thermal correction to Energy 0.206765 Eh
Thermal correction to Enthalpy 0.207709 Eh
Thermal correction to Gibbs Free Energy 0.150747 Eh
Sum of electronic and zero-point Energies -1090.301253 Eh
Sum of electronic and thermal Energies -1090.287718 Eh
Sum of electronic and thermal Enthalpies -1090.286774 Eh
Sum of electronic and thermal Free Energies -1090.343736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3977 -1.1362 0.0003 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6255 -97.9668 -105.9290 -6.4921 0.0076 0.0409

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