GENERAL INFO

Title: 000254503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1090.41053861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8181 0.5715 -2.3922 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2771 -94.7204 -100.1524 -0.7038 -3.5794 -3.2175

JOB |

Energies

Energy Value Units
SCF Done: -1090.41055561 Eh
Zero-point correction 0.192389 Eh
Thermal correction to Energy 0.205844 Eh
Thermal correction to Enthalpy 0.206788 Eh
Thermal correction to Gibbs Free Energy 0.149221 Eh
Sum of electronic and zero-point Energies -1090.218166 Eh
Sum of electronic and thermal Energies -1090.204712 Eh
Sum of electronic and thermal Enthalpies -1090.203768 Eh
Sum of electronic and thermal Free Energies -1090.261335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8563 0.7728 2.3045 3.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5866 -98.9210 -95.9755 2.5449 3.9822 -4.0520

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