GENERAL INFO

Title: 000196678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 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: -1313.31675385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2505 -1.2072 -2.2658 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2661 -124.5911 -114.0383 -2.7531 -7.9146 3.5837

JOB |

Energies

Energy Value Units
SCF Done: -1313.31678737 Eh
Zero-point correction 0.227950 Eh
Thermal correction to Energy 0.246711 Eh
Thermal correction to Enthalpy 0.247655 Eh
Thermal correction to Gibbs Free Energy 0.179937 Eh
Sum of electronic and zero-point Energies -1313.088837 Eh
Sum of electronic and thermal Energies -1313.070077 Eh
Sum of electronic and thermal Enthalpies -1313.069132 Eh
Sum of electronic and thermal Free Energies -1313.136850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3990 -1.4113 1.9002 4.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2185 -122.6544 -116.2434 2.0859 -6.3205 -5.1286

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