GENERAL INFO

Title: 000256329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O3
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: -1181.96734113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1562 0.1205 0.2514 1.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4897 -107.0683 -102.0898 0.2311 3.4692 -3.1009

JOB |

Energies

Energy Value Units
SCF Done: -1181.96730426 Eh
Zero-point correction 0.202512 Eh
Thermal correction to Energy 0.218144 Eh
Thermal correction to Enthalpy 0.219089 Eh
Thermal correction to Gibbs Free Energy 0.155597 Eh
Sum of electronic and zero-point Energies -1181.764792 Eh
Sum of electronic and thermal Energies -1181.749160 Eh
Sum of electronic and thermal Enthalpies -1181.748216 Eh
Sum of electronic and thermal Free Energies -1181.811707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1408 0.2389 0.2353 1.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8762 -107.1901 -101.6859 2.4274 3.4487 -2.3542

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