GENERAL INFO

Title: 000036565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1009.80526055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7834 0.7738 -1.9679 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7890 -156.2578 -124.8885 2.7855 6.1409 2.1627

JOB |

Energies

Energy Value Units
SCF Done: -1009.80519369 Eh
Zero-point correction 0.339054 Eh
Thermal correction to Energy 0.361357 Eh
Thermal correction to Enthalpy 0.362301 Eh
Thermal correction to Gibbs Free Energy 0.287030 Eh
Sum of electronic and zero-point Energies -1009.466140 Eh
Sum of electronic and thermal Energies -1009.443837 Eh
Sum of electronic and thermal Enthalpies -1009.442893 Eh
Sum of electronic and thermal Free Energies -1009.518164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7003 -1.1283 1.8682 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9610 -155.8118 -125.2985 -4.4941 -6.4008 -2.0056

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