GENERAL INFO

Title: 000226304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146762
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: -932.411422102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8157 -2.0182 -6.0863 6.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0040 -122.1968 -124.6188 -14.3395 -16.7668 -4.3756

JOB |

Energies

Energy Value Units
SCF Done: -932.411414840 Eh
Zero-point correction 0.290582 Eh
Thermal correction to Energy 0.311810 Eh
Thermal correction to Enthalpy 0.312754 Eh
Thermal correction to Gibbs Free Energy 0.235477 Eh
Sum of electronic and zero-point Energies -932.120832 Eh
Sum of electronic and thermal Energies -932.099605 Eh
Sum of electronic and thermal Enthalpies -932.098661 Eh
Sum of electronic and thermal Free Energies -932.175938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2843 -1.1686 -6.1510 6.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2536 -123.7260 -128.7716 -8.5836 -14.8469 -6.7549

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