GENERAL INFO

Title: 000022004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 1 O 1
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: -1170.19643995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2447 -1.3300 -0.2834 2.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1797 -108.7649 -114.9809 4.5150 -1.6860 0.1709

JOB |

Energies

Energy Value Units
SCF Done: -1170.19646698 Eh
Zero-point correction 0.274344 Eh
Thermal correction to Energy 0.290299 Eh
Thermal correction to Enthalpy 0.291243 Eh
Thermal correction to Gibbs Free Energy 0.230257 Eh
Sum of electronic and zero-point Energies -1169.922123 Eh
Sum of electronic and thermal Energies -1169.906168 Eh
Sum of electronic and thermal Enthalpies -1169.905224 Eh
Sum of electronic and thermal Free Energies -1169.966210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 -1.4064 0.2136 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7623 -107.9930 -115.0352 -4.7983 -2.1062 0.3167

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