GENERAL INFO

Title: 000295964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO2
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: -1131.19657174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9564 1.3304 -0.5516 4.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7509 -96.6233 -104.3575 -2.9256 0.4207 -1.4232

JOB |

Energies

Energy Value Units
SCF Done: -1131.19659644 Eh
Zero-point correction 0.259092 Eh
Thermal correction to Energy 0.276090 Eh
Thermal correction to Enthalpy 0.277035 Eh
Thermal correction to Gibbs Free Energy 0.211434 Eh
Sum of electronic and zero-point Energies -1130.937505 Eh
Sum of electronic and thermal Energies -1130.920506 Eh
Sum of electronic and thermal Enthalpies -1130.919562 Eh
Sum of electronic and thermal Free Energies -1130.985162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 1.2325 0.0160 4.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2473 -95.7084 -104.5872 4.6154 -0.0275 -0.0729

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