GENERAL INFO

Title: 000256664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162474
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: -1090.46589378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 -0.6745 1.6056 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8772 -97.6222 -100.3418 0.3803 -0.0945 4.5823

JOB |

Energies

Energy Value Units
SCF Done: -1090.46594206 Eh
Zero-point correction 0.193105 Eh
Thermal correction to Energy 0.206874 Eh
Thermal correction to Enthalpy 0.207818 Eh
Thermal correction to Gibbs Free Energy 0.150241 Eh
Sum of electronic and zero-point Energies -1090.272837 Eh
Sum of electronic and thermal Energies -1090.259068 Eh
Sum of electronic and thermal Enthalpies -1090.258124 Eh
Sum of electronic and thermal Free Energies -1090.315701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 1.5819 0.7313 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8838 -104.0760 -94.4525 0.7193 0.0314 -1.8188

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