GENERAL INFO

Title: 000234964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.85741428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2155 -3.5159 -1.0453 3.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2838 -124.3465 -111.2811 -6.4700 3.7257 0.7009

JOB |

Energies

Energy Value Units
SCF Done: -1204.85746660 Eh
Zero-point correction 0.224468 Eh
Thermal correction to Energy 0.240946 Eh
Thermal correction to Enthalpy 0.241890 Eh
Thermal correction to Gibbs Free Energy 0.180187 Eh
Sum of electronic and zero-point Energies -1204.632998 Eh
Sum of electronic and thermal Energies -1204.616521 Eh
Sum of electronic and thermal Enthalpies -1204.615576 Eh
Sum of electronic and thermal Free Energies -1204.677279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0738 -3.5461 1.0977 3.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0928 -123.7674 -111.6312 5.1917 2.4334 -0.5356

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