GENERAL INFO

Title: 000100686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 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: -1219.90528993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0625 -0.4316 -0.0599 3.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1647 -86.4285 -104.4317 2.5185 3.2602 2.5645

JOB |

Energies

Energy Value Units
SCF Done: -1219.90527487 Eh
Zero-point correction 0.204730 Eh
Thermal correction to Energy 0.221466 Eh
Thermal correction to Enthalpy 0.222410 Eh
Thermal correction to Gibbs Free Energy 0.159739 Eh
Sum of electronic and zero-point Energies -1219.700545 Eh
Sum of electronic and thermal Energies -1219.683809 Eh
Sum of electronic and thermal Enthalpies -1219.682865 Eh
Sum of electronic and thermal Free Energies -1219.745536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8144 1.2754 0.1405 3.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9556 -87.9024 -104.9189 -6.3096 -3.3326 -3.5544

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