GENERAL INFO

Title: 000216236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN3O3
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: -1394.19515055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4601 5.7935 3.9590 7.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5684 -125.7966 -127.3319 13.8268 7.5792 -0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1394.19520512 Eh
Zero-point correction 0.331934 Eh
Thermal correction to Energy 0.353356 Eh
Thermal correction to Enthalpy 0.354300 Eh
Thermal correction to Gibbs Free Energy 0.280812 Eh
Sum of electronic and zero-point Energies -1393.863271 Eh
Sum of electronic and thermal Energies -1393.841849 Eh
Sum of electronic and thermal Enthalpies -1393.840905 Eh
Sum of electronic and thermal Free Energies -1393.914393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9461 6.8198 -1.9910 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0786 -125.7410 -125.6430 14.6303 -5.6740 -0.5556

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