GENERAL INFO

Title: 000122518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91921
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: -894.437524459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4393 1.2329 2.0957 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3660 -106.7151 -127.1651 5.7993 -8.6754 7.7532

JOB |

Energies

Energy Value Units
SCF Done: -894.437512929 Eh
Zero-point correction 0.288703 Eh
Thermal correction to Energy 0.308378 Eh
Thermal correction to Enthalpy 0.309322 Eh
Thermal correction to Gibbs Free Energy 0.236068 Eh
Sum of electronic and zero-point Energies -894.148810 Eh
Sum of electronic and thermal Energies -894.129135 Eh
Sum of electronic and thermal Enthalpies -894.128191 Eh
Sum of electronic and thermal Free Energies -894.201445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3072 -0.4676 -2.4070 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1671 -119.4992 -110.7113 -16.6281 -5.0745 -10.3191

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