GENERAL INFO

Title: 000271352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172120
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: -1110.09764612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1202 -5.4386 0.0365 5.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2759 -95.9917 -104.8689 4.1011 -0.0148 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -1110.09765877 Eh
Zero-point correction 0.246474 Eh
Thermal correction to Energy 0.262369 Eh
Thermal correction to Enthalpy 0.263313 Eh
Thermal correction to Gibbs Free Energy 0.201125 Eh
Sum of electronic and zero-point Energies -1109.851185 Eh
Sum of electronic and thermal Energies -1109.835290 Eh
Sum of electronic and thermal Enthalpies -1109.834345 Eh
Sum of electronic and thermal Free Energies -1109.896534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2472 5.3875 0.0046 5.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0265 -95.6720 -104.8691 5.7067 -0.0039 -0.0028

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