GENERAL INFO

Title: 000094705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 3
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: -1167.08110315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4728 -1.4293 -1.4905 3.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5034 -101.5008 -102.6349 5.3433 -10.0112 -1.1824

JOB |

Energies

Energy Value Units
SCF Done: -1167.08113187 Eh
Zero-point correction 0.233344 Eh
Thermal correction to Energy 0.250533 Eh
Thermal correction to Enthalpy 0.251478 Eh
Thermal correction to Gibbs Free Energy 0.186977 Eh
Sum of electronic and zero-point Energies -1166.847788 Eh
Sum of electronic and thermal Energies -1166.830599 Eh
Sum of electronic and thermal Enthalpies -1166.829654 Eh
Sum of electronic and thermal Free Energies -1166.894155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3986 1.3315 -1.6899 3.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8684 -100.9230 -103.1584 7.0974 8.6722 1.3242

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