GENERAL INFO

Title: 000276801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO3
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: -1206.32856058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7787 0.3021 -0.1406 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9298 -98.1873 -100.8571 4.7517 -8.2890 2.0812

JOB |

Energies

Energy Value Units
SCF Done: -1206.32857593 Eh
Zero-point correction 0.261193 Eh
Thermal correction to Energy 0.279888 Eh
Thermal correction to Enthalpy 0.280832 Eh
Thermal correction to Gibbs Free Energy 0.211014 Eh
Sum of electronic and zero-point Energies -1206.067383 Eh
Sum of electronic and thermal Energies -1206.048688 Eh
Sum of electronic and thermal Enthalpies -1206.047744 Eh
Sum of electronic and thermal Free Energies -1206.117561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7309 0.5176 -0.1051 1.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6649 -99.4691 -100.6912 8.6441 -7.5663 2.6697

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