GENERAL INFO

Title: 000064510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1431.11993440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0523 0.9457 -2.0146 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2542 -148.5558 -136.9545 0.9740 5.0020 1.8932

JOB |

Energies

Energy Value Units
SCF Done: -1431.11981380 Eh
Zero-point correction 0.318493 Eh
Thermal correction to Energy 0.336580 Eh
Thermal correction to Enthalpy 0.337524 Eh
Thermal correction to Gibbs Free Energy 0.272034 Eh
Sum of electronic and zero-point Energies -1430.801321 Eh
Sum of electronic and thermal Energies -1430.783234 Eh
Sum of electronic and thermal Enthalpies -1430.782289 Eh
Sum of electronic and thermal Free Energies -1430.847780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0953 -1.8404 -1.1790 3.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8431 -146.8299 -137.3364 -0.5417 -6.2511 3.8130

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