GENERAL INFO

Title: 000034852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26890
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: -1219.93942322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8064 -1.6597 -1.5903 2.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1442 -97.8966 -105.4838 -13.8429 -0.0476 3.6753

JOB |

Energies

Energy Value Units
SCF Done: -1219.93946187 Eh
Zero-point correction 0.205932 Eh
Thermal correction to Energy 0.222167 Eh
Thermal correction to Enthalpy 0.223111 Eh
Thermal correction to Gibbs Free Energy 0.159106 Eh
Sum of electronic and zero-point Energies -1219.733530 Eh
Sum of electronic and thermal Energies -1219.717295 Eh
Sum of electronic and thermal Enthalpies -1219.716351 Eh
Sum of electronic and thermal Free Energies -1219.780356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9413 -1.7829 1.3678 2.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1882 -95.1574 -106.3084 11.2173 2.4434 -2.8385

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