GENERAL INFO

Title: 000221259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129788
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: -1131.20916340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7842 0.5258 0.4189 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7920 -103.2713 -105.0280 7.9241 1.8518 0.8382

JOB |

Energies

Energy Value Units
SCF Done: -1131.20911674 Eh
Zero-point correction 0.258026 Eh
Thermal correction to Energy 0.275075 Eh
Thermal correction to Enthalpy 0.276019 Eh
Thermal correction to Gibbs Free Energy 0.210937 Eh
Sum of electronic and zero-point Energies -1130.951091 Eh
Sum of electronic and thermal Energies -1130.934042 Eh
Sum of electronic and thermal Enthalpies -1130.933098 Eh
Sum of electronic and thermal Free Energies -1130.998180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7617 -0.6985 -0.2990 2.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7099 -102.4571 -105.1774 -7.7687 -2.0214 0.5969

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