GENERAL INFO

Title: 000215081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O2
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: -896.563288825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9254 3.8966 -0.5437 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2326 -119.4374 -117.2192 -5.1616 -3.9913 1.9318

JOB |

Energies

Energy Value Units
SCF Done: -896.563318985 Eh
Zero-point correction 0.320850 Eh
Thermal correction to Energy 0.339132 Eh
Thermal correction to Enthalpy 0.340076 Eh
Thermal correction to Gibbs Free Energy 0.272422 Eh
Sum of electronic and zero-point Energies -896.242469 Eh
Sum of electronic and thermal Energies -896.224187 Eh
Sum of electronic and thermal Enthalpies -896.223243 Eh
Sum of electronic and thermal Free Energies -896.290897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8518 -3.8980 0.6457 4.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0275 -119.6909 -117.5526 5.5035 3.8601 1.9470

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