GENERAL INFO

Title: 000130178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 N 3 O 1
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: -1201.09453747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7594 0.1069 3.5059 5.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8438 -111.7527 -106.6855 -5.9595 10.0787 -3.4537

JOB |

Energies

Energy Value Units
SCF Done: -1201.09455040 Eh
Zero-point correction 0.227298 Eh
Thermal correction to Energy 0.243336 Eh
Thermal correction to Enthalpy 0.244280 Eh
Thermal correction to Gibbs Free Energy 0.182305 Eh
Sum of electronic and zero-point Energies -1200.867253 Eh
Sum of electronic and thermal Energies -1200.851214 Eh
Sum of electronic and thermal Enthalpies -1200.850270 Eh
Sum of electronic and thermal Free Energies -1200.912245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8126 0.9761 3.3088 5.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8986 -107.1775 -110.7085 -9.0898 -7.6634 4.0657

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