GENERAL INFO

Title: 000200555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 1 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: -1285.78559160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7326 1.2975 -0.4731 1.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7812 -123.2608 -127.4061 2.9718 -1.5456 -7.1883

JOB |

Energies

Energy Value Units
SCF Done: -1285.78546729 Eh
Zero-point correction 0.328791 Eh
Thermal correction to Energy 0.346552 Eh
Thermal correction to Enthalpy 0.347496 Eh
Thermal correction to Gibbs Free Energy 0.281274 Eh
Sum of electronic and zero-point Energies -1285.456676 Eh
Sum of electronic and thermal Energies -1285.438916 Eh
Sum of electronic and thermal Enthalpies -1285.437971 Eh
Sum of electronic and thermal Free Energies -1285.504193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7220 -1.3827 -0.1052 1.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7954 -119.6528 -130.7391 2.9748 1.1728 5.2258

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