GENERAL INFO

Title: 000233452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO
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: -860.850795780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3918 -1.3428 -0.0302 2.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7212 -71.3395 -60.6824 -1.2431 2.4072 3.3537

JOB |

Energies

Energy Value Units
SCF Done: -860.850776853 Eh
Zero-point correction 0.136269 Eh
Thermal correction to Energy 0.144886 Eh
Thermal correction to Enthalpy 0.145830 Eh
Thermal correction to Gibbs Free Energy 0.101950 Eh
Sum of electronic and zero-point Energies -860.714508 Eh
Sum of electronic and thermal Energies -860.705891 Eh
Sum of electronic and thermal Enthalpies -860.704947 Eh
Sum of electronic and thermal Free Energies -860.748827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4389 2.7009 0.1870 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9759 -69.7323 -59.7057 1.1531 -1.7082 -0.9458

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