GENERAL INFO

Title: 000190079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 3
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: -894.400765484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4611 2.4952 -0.1372 5.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0012 -135.3591 -106.8658 -9.8211 5.8007 10.4886

JOB |

Energies

Energy Value Units
SCF Done: -894.400660378 Eh
Zero-point correction 0.286570 Eh
Thermal correction to Energy 0.304766 Eh
Thermal correction to Enthalpy 0.305710 Eh
Thermal correction to Gibbs Free Energy 0.240214 Eh
Sum of electronic and zero-point Energies -894.114090 Eh
Sum of electronic and thermal Energies -894.095894 Eh
Sum of electronic and thermal Enthalpies -894.094950 Eh
Sum of electronic and thermal Free Energies -894.160446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5808 3.6375 0.3094 5.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7229 -125.7799 -107.0418 19.3992 9.0981 -8.6688

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