GENERAL INFO

Title: 000211758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O
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: -1185.02018455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2466 -0.3452 -0.2622 1.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5915 -103.6715 -114.6675 -4.2171 0.2927 -2.7602

JOB |

Energies

Energy Value Units
SCF Done: -1185.02018336 Eh
Zero-point correction 0.237758 Eh
Thermal correction to Energy 0.254136 Eh
Thermal correction to Enthalpy 0.255080 Eh
Thermal correction to Gibbs Free Energy 0.192541 Eh
Sum of electronic and zero-point Energies -1184.782425 Eh
Sum of electronic and thermal Energies -1184.766048 Eh
Sum of electronic and thermal Enthalpies -1184.765103 Eh
Sum of electronic and thermal Free Energies -1184.827643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2733 -0.0853 0.3390 1.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2660 -101.9692 -115.1701 5.2791 -1.1805 -1.1838

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