GENERAL INFO

Title: 000293541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O
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: -1110.13180356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1125 2.3964 0.1954 2.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5147 -103.9512 -103.7794 -6.5647 2.6219 4.8653

JOB |

Energies

Energy Value Units
SCF Done: -1110.13185519 Eh
Zero-point correction 0.249304 Eh
Thermal correction to Energy 0.265566 Eh
Thermal correction to Enthalpy 0.266510 Eh
Thermal correction to Gibbs Free Energy 0.202940 Eh
Sum of electronic and zero-point Energies -1109.882551 Eh
Sum of electronic and thermal Energies -1109.866289 Eh
Sum of electronic and thermal Enthalpies -1109.865345 Eh
Sum of electronic and thermal Free Energies -1109.928916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2444 2.3858 0.2040 2.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2310 -102.1347 -103.4972 -9.0473 3.5163 4.0829

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