GENERAL INFO

Title: 000265165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O3
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: -932.306444843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5499 -1.9942 1.3223 4.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4902 -123.9790 -121.8319 -15.9808 23.9491 4.9287

JOB |

Energies

Energy Value Units
SCF Done: -932.306397071 Eh
Zero-point correction 0.291401 Eh
Thermal correction to Energy 0.310916 Eh
Thermal correction to Enthalpy 0.311860 Eh
Thermal correction to Gibbs Free Energy 0.241394 Eh
Sum of electronic and zero-point Energies -932.014996 Eh
Sum of electronic and thermal Energies -931.995481 Eh
Sum of electronic and thermal Enthalpies -931.994537 Eh
Sum of electronic and thermal Free Energies -932.065003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8751 2.8487 1.3930 4.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2091 -120.9824 -114.8725 -9.1133 -11.2527 1.2800

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