GENERAL INFO

Title: 000048352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 2
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: -1131.13225428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 0.4175 -1.6006 2.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4113 -101.2165 -101.3258 -3.0305 14.0711 2.9388

JOB |

Energies

Energy Value Units
SCF Done: -1131.13222480 Eh
Zero-point correction 0.258931 Eh
Thermal correction to Energy 0.275261 Eh
Thermal correction to Enthalpy 0.276205 Eh
Thermal correction to Gibbs Free Energy 0.211873 Eh
Sum of electronic and zero-point Energies -1130.873294 Eh
Sum of electronic and thermal Energies -1130.856964 Eh
Sum of electronic and thermal Enthalpies -1130.856019 Eh
Sum of electronic and thermal Free Energies -1130.920352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1045 1.4789 0.1861 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5673 -99.5603 -100.4284 -12.2359 -1.1795 -2.6381

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