GENERAL INFO

Title: 000275545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173692
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: -1090.44611700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0621 -1.6462 2.1544 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0329 -103.3997 -93.5205 1.3238 -3.0815 -4.3001

JOB |

Energies

Energy Value Units
SCF Done: -1090.44611161 Eh
Zero-point correction 0.193956 Eh
Thermal correction to Energy 0.207218 Eh
Thermal correction to Enthalpy 0.208162 Eh
Thermal correction to Gibbs Free Energy 0.152375 Eh
Sum of electronic and zero-point Energies -1090.252156 Eh
Sum of electronic and thermal Energies -1090.238894 Eh
Sum of electronic and thermal Enthalpies -1090.237950 Eh
Sum of electronic and thermal Free Energies -1090.293737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0287 -2.6975 -0.3812 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1065 -92.2665 -104.7144 4.5932 -0.0876 -2.0872

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