GENERAL INFO

Title: 000294284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O
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: -1124.96044311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2012 3.8771 0.6251 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0628 -113.4572 -101.5177 -12.7549 4.4050 -1.0797

JOB |

Energies

Energy Value Units
SCF Done: -1124.96036006 Eh
Zero-point correction 0.214823 Eh
Thermal correction to Energy 0.230757 Eh
Thermal correction to Enthalpy 0.231701 Eh
Thermal correction to Gibbs Free Energy 0.167022 Eh
Sum of electronic and zero-point Energies -1124.745537 Eh
Sum of electronic and thermal Energies -1124.729604 Eh
Sum of electronic and thermal Enthalpies -1124.728659 Eh
Sum of electronic and thermal Free Energies -1124.793338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4236 -3.8280 -0.4286 4.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0756 -112.2546 -103.0872 -14.7411 -7.2190 -3.0789

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