GENERAL INFO

Title: 000189962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1143.85195472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5003 0.7364 0.3120 6.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1178 -113.9051 -91.9193 -11.9476 -0.0277 0.9401

JOB |

Energies

Energy Value Units
SCF Done: -1143.85195860 Eh
Zero-point correction 0.194404 Eh
Thermal correction to Energy 0.208156 Eh
Thermal correction to Enthalpy 0.209100 Eh
Thermal correction to Gibbs Free Energy 0.153961 Eh
Sum of electronic and zero-point Energies -1143.657554 Eh
Sum of electronic and thermal Energies -1143.643802 Eh
Sum of electronic and thermal Enthalpies -1143.642858 Eh
Sum of electronic and thermal Free Energies -1143.697997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5402 0.3372 -0.0622 6.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6808 -115.1946 -91.9130 -11.3509 -0.0043 -0.1292

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