GENERAL INFO

Title: 000056418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 4
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: -1007.58498327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7468 0.6161 -0.6862 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4968 -128.3067 -123.1031 11.2760 11.4368 9.2538

JOB |

Energies

Energy Value Units
SCF Done: -1007.58492744 Eh
Zero-point correction 0.297244 Eh
Thermal correction to Energy 0.317924 Eh
Thermal correction to Enthalpy 0.318869 Eh
Thermal correction to Gibbs Free Energy 0.246111 Eh
Sum of electronic and zero-point Energies -1007.287683 Eh
Sum of electronic and thermal Energies -1007.267003 Eh
Sum of electronic and thermal Enthalpies -1007.266059 Eh
Sum of electronic and thermal Free Energies -1007.338817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7596 0.5250 0.7276 1.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4684 -126.8297 -125.0393 -11.8764 10.9387 -9.6836

Report data Creative Commons License
This HTML file Creative Commons License