GENERAL INFO

Title: 000231793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
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: -1052.70178539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7558 0.8349 0.0001 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2954 -89.0155 -92.1219 -9.7282 0.0022 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1052.70175393 Eh
Zero-point correction 0.202987 Eh
Thermal correction to Energy 0.216427 Eh
Thermal correction to Enthalpy 0.217372 Eh
Thermal correction to Gibbs Free Energy 0.161321 Eh
Sum of electronic and zero-point Energies -1052.498767 Eh
Sum of electronic and thermal Energies -1052.485327 Eh
Sum of electronic and thermal Enthalpies -1052.484382 Eh
Sum of electronic and thermal Free Energies -1052.540433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7001 -1.0001 -0.0004 2.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4992 -88.1238 -92.1214 -9.8313 0.0024 -0.0052

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