GENERAL INFO

Title: 000057593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1017.93362880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2973 1.1221 -1.4969 3.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9620 -90.2679 -88.5172 -3.7719 1.2991 -3.8632

JOB |

Energies

Energy Value Units
SCF Done: -1017.93360022 Eh
Zero-point correction 0.247345 Eh
Thermal correction to Energy 0.262457 Eh
Thermal correction to Enthalpy 0.263401 Eh
Thermal correction to Gibbs Free Energy 0.203575 Eh
Sum of electronic and zero-point Energies -1017.686255 Eh
Sum of electronic and thermal Energies -1017.671143 Eh
Sum of electronic and thermal Enthalpies -1017.670199 Eh
Sum of electronic and thermal Free Energies -1017.730025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2980 -0.2117 -1.8581 3.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7434 -92.6857 -85.8815 -0.5291 4.0418 1.5812

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