GENERAL INFO

Title: 000198901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N3O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -932.668181998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3975 2.9755 -1.2959 3.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4744 -89.1022 -100.4609 13.6645 7.8773 15.2161

JOB |

Energies

Energy Value Units
SCF Done: -932.668099125 Eh
Zero-point correction 0.307331 Eh
Thermal correction to Energy 0.324413 Eh
Thermal correction to Enthalpy 0.325358 Eh
Thermal correction to Gibbs Free Energy 0.261414 Eh
Sum of electronic and zero-point Energies -932.360768 Eh
Sum of electronic and thermal Energies -932.343686 Eh
Sum of electronic and thermal Enthalpies -932.342741 Eh
Sum of electronic and thermal Free Energies -932.406685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 -1.9062 -3.5574 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1744 -76.2288 -109.8241 12.6833 0.2856 -0.6115

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