GENERAL INFO

Title: 000262527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO3
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: -1167.06007220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3726 -4.5434 0.1142 4.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9487 -83.1428 -110.3285 -7.0849 6.2350 2.0308

JOB |

Energies

Energy Value Units
SCF Done: -1167.06005543 Eh
Zero-point correction 0.234743 Eh
Thermal correction to Energy 0.251625 Eh
Thermal correction to Enthalpy 0.252569 Eh
Thermal correction to Gibbs Free Energy 0.186551 Eh
Sum of electronic and zero-point Energies -1166.825313 Eh
Sum of electronic and thermal Energies -1166.808430 Eh
Sum of electronic and thermal Enthalpies -1166.807486 Eh
Sum of electronic and thermal Free Energies -1166.873504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0621 -4.3548 -1.3499 4.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6454 -85.9054 -107.0105 3.4414 9.7410 5.8334

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