GENERAL INFO

Title: 000192991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 O 2
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: -1223.34112324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8318 -0.5886 -1.2322 1.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4334 -116.7586 -94.9869 -2.3713 -3.1862 9.7489

JOB |

Energies

Energy Value Units
SCF Done: -1223.34109623 Eh
Zero-point correction 0.260534 Eh
Thermal correction to Energy 0.277882 Eh
Thermal correction to Enthalpy 0.278826 Eh
Thermal correction to Gibbs Free Energy 0.213000 Eh
Sum of electronic and zero-point Energies -1223.080563 Eh
Sum of electronic and thermal Energies -1223.063214 Eh
Sum of electronic and thermal Enthalpies -1223.062270 Eh
Sum of electronic and thermal Free Energies -1223.128097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5792 -1.2293 0.8428 1.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8246 -100.7621 -111.7013 -1.5110 2.6220 -13.6477

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