GENERAL INFO

Title: 000022003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1130.98189194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6959 -6.9732 0.1308 7.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7372 -104.8363 -108.9322 -3.8488 -0.3279 -1.2655

JOB |

Energies

Energy Value Units
SCF Done: -1130.98188603 Eh
Zero-point correction 0.248056 Eh
Thermal correction to Energy 0.262177 Eh
Thermal correction to Enthalpy 0.263121 Eh
Thermal correction to Gibbs Free Energy 0.207103 Eh
Sum of electronic and zero-point Energies -1130.733830 Eh
Sum of electronic and thermal Energies -1130.719709 Eh
Sum of electronic and thermal Enthalpies -1130.718765 Eh
Sum of electronic and thermal Free Energies -1130.774783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9913 6.8091 -0.0206 7.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0631 -103.8067 -108.9645 1.8801 0.5371 -1.4788

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