GENERAL INFO

Title: 000038282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1016.76639939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9445 -0.9211 -1.1210 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4442 -87.7553 -86.4464 1.3147 1.6661 3.4781

JOB |

Energies

Energy Value Units
SCF Done: -1016.76626960 Eh
Zero-point correction 0.228238 Eh
Thermal correction to Energy 0.241341 Eh
Thermal correction to Enthalpy 0.242285 Eh
Thermal correction to Gibbs Free Energy 0.188236 Eh
Sum of electronic and zero-point Energies -1016.538031 Eh
Sum of electronic and thermal Energies -1016.524929 Eh
Sum of electronic and thermal Enthalpies -1016.523985 Eh
Sum of electronic and thermal Free Energies -1016.578034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9294 -1.4812 0.0085 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8553 -83.5591 -90.6423 2.2680 0.1826 0.0395

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