GENERAL INFO

Title: 000005731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 2
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: -935.790223049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2296 -5.9554 3.1474 7.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0893 -116.3578 -128.6894 14.4040 -18.9381 13.6914

JOB |

Energies

Energy Value Units
SCF Done: -935.790186607 Eh
Zero-point correction 0.347876 Eh
Thermal correction to Energy 0.368187 Eh
Thermal correction to Enthalpy 0.369132 Eh
Thermal correction to Gibbs Free Energy 0.295384 Eh
Sum of electronic and zero-point Energies -935.442311 Eh
Sum of electronic and thermal Energies -935.421999 Eh
Sum of electronic and thermal Enthalpies -935.421055 Eh
Sum of electronic and thermal Free Energies -935.494802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7064 6.1589 -3.4053 7.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0981 -116.6319 -129.5751 -15.5414 18.3845 14.2382

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