GENERAL INFO

Title: 000285763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.10663509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6094 0.0934 2.2078 6.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4218 -135.2536 -123.9984 -0.0068 -10.6566 -1.7602

JOB |

Energies

Energy Value Units
SCF Done: -1319.10656635 Eh
Zero-point correction 0.244747 Eh
Thermal correction to Energy 0.262095 Eh
Thermal correction to Enthalpy 0.263039 Eh
Thermal correction to Gibbs Free Energy 0.197977 Eh
Sum of electronic and zero-point Energies -1318.861819 Eh
Sum of electronic and thermal Energies -1318.844471 Eh
Sum of electronic and thermal Enthalpies -1318.843527 Eh
Sum of electronic and thermal Free Energies -1318.908589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2101 -3.0324 -0.0208 6.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9850 -120.9933 -135.6960 -12.2446 -0.0406 0.0247

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