GENERAL INFO

Title: 000236731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO3
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: -1244.41995582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4051 0.4933 -0.1168 0.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0306 -120.7449 -114.2429 9.6211 -0.2966 1.3547

JOB |

Energies

Energy Value Units
SCF Done: -1244.41997354 Eh
Zero-point correction 0.268781 Eh
Thermal correction to Energy 0.287658 Eh
Thermal correction to Enthalpy 0.288602 Eh
Thermal correction to Gibbs Free Energy 0.217970 Eh
Sum of electronic and zero-point Energies -1244.151193 Eh
Sum of electronic and thermal Energies -1244.132316 Eh
Sum of electronic and thermal Enthalpies -1244.131372 Eh
Sum of electronic and thermal Free Energies -1244.202003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3696 -0.5328 0.0286 0.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9819 -122.1781 -114.0567 -7.7055 -0.1365 0.0309

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