GENERAL INFO

Title: 000004039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 3
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: -1206.28052578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0783 2.7911 0.6991 4.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0829 -108.0436 -109.7257 8.7134 4.7951 -2.7255

JOB |

Energies

Energy Value Units
SCF Done: -1206.28053249 Eh
Zero-point correction 0.260689 Eh
Thermal correction to Energy 0.279159 Eh
Thermal correction to Enthalpy 0.280103 Eh
Thermal correction to Gibbs Free Energy 0.209409 Eh
Sum of electronic and zero-point Energies -1206.019843 Eh
Sum of electronic and thermal Energies -1206.001374 Eh
Sum of electronic and thermal Enthalpies -1206.000430 Eh
Sum of electronic and thermal Free Energies -1206.071123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0158 -2.8895 0.6610 4.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6488 -108.1702 -109.7163 9.0815 -4.8152 2.7732

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