GENERAL INFO

Title: 000269134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClNO2
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: -1360.71170465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8235 2.7445 0.2041 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8886 -127.8171 -129.0103 9.2527 7.6581 -7.8614

JOB |

Energies

Energy Value Units
SCF Done: -1360.71167332 Eh
Zero-point correction 0.314537 Eh
Thermal correction to Energy 0.336161 Eh
Thermal correction to Enthalpy 0.337106 Eh
Thermal correction to Gibbs Free Energy 0.259636 Eh
Sum of electronic and zero-point Energies -1360.397136 Eh
Sum of electronic and thermal Energies -1360.375512 Eh
Sum of electronic and thermal Enthalpies -1360.374568 Eh
Sum of electronic and thermal Free Energies -1360.452037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 -2.6705 0.7305 2.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6437 -125.0998 -129.9396 8.3186 -5.0650 6.2952

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