GENERAL INFO

Title: 000051094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 6 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1327.61241211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9431 1.4154 -2.9850 3.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5601 -146.0853 -125.7842 -0.3646 10.7248 4.2172

JOB |

Energies

Energy Value Units
SCF Done: -1327.61237986 Eh
Zero-point correction 0.245845 Eh
Thermal correction to Energy 0.264964 Eh
Thermal correction to Enthalpy 0.265908 Eh
Thermal correction to Gibbs Free Energy 0.195099 Eh
Sum of electronic and zero-point Energies -1327.366535 Eh
Sum of electronic and thermal Energies -1327.347416 Eh
Sum of electronic and thermal Enthalpies -1327.346472 Eh
Sum of electronic and thermal Free Energies -1327.417281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2731 -1.2831 -2.8069 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0866 -145.8172 -125.1643 -9.3509 -12.3728 -1.9132

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