GENERAL INFO

Title: 000232842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO2
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: -1165.66474361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8687 0.7618 -1.0344 4.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8638 -89.7261 -109.0922 6.9720 -4.0440 5.5186

JOB |

Energies

Energy Value Units
SCF Done: -1165.66474741 Eh
Zero-point correction 0.198729 Eh
Thermal correction to Energy 0.213109 Eh
Thermal correction to Enthalpy 0.214053 Eh
Thermal correction to Gibbs Free Energy 0.155994 Eh
Sum of electronic and zero-point Energies -1165.466018 Eh
Sum of electronic and thermal Energies -1165.451639 Eh
Sum of electronic and thermal Enthalpies -1165.450694 Eh
Sum of electronic and thermal Free Energies -1165.508754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8987 -0.6673 -0.9854 4.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3832 -89.3042 -108.9659 6.1569 3.6195 -5.1181

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