GENERAL INFO

Title: 000276038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.435980936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4266 2.8439 -0.3205 6.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6483 -107.7349 -117.5841 -17.1782 4.2077 -3.9296

JOB |

Energies

Energy Value Units
SCF Done: -858.436022387 Eh
Zero-point correction 0.309462 Eh
Thermal correction to Energy 0.329852 Eh
Thermal correction to Enthalpy 0.330796 Eh
Thermal correction to Gibbs Free Energy 0.257954 Eh
Sum of electronic and zero-point Energies -858.126561 Eh
Sum of electronic and thermal Energies -858.106171 Eh
Sum of electronic and thermal Enthalpies -858.105226 Eh
Sum of electronic and thermal Free Energies -858.178069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3949 -2.8788 0.5029 6.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8236 -107.1036 -118.8907 -16.9894 0.9274 0.3660

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