GENERAL INFO

Title: 000268955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO
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: -1052.46065377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8139 2.6206 0.0003 3.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7178 -97.8770 -95.7650 -15.2146 0.0052 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1052.46064174 Eh
Zero-point correction 0.186542 Eh
Thermal correction to Energy 0.200105 Eh
Thermal correction to Enthalpy 0.201049 Eh
Thermal correction to Gibbs Free Energy 0.145715 Eh
Sum of electronic and zero-point Energies -1052.274100 Eh
Sum of electronic and thermal Energies -1052.260537 Eh
Sum of electronic and thermal Enthalpies -1052.259593 Eh
Sum of electronic and thermal Free Energies -1052.314927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6592 -2.7210 0.0003 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2642 -98.2270 -95.7643 -14.0300 -0.0050 0.0007

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