GENERAL INFO

Title: 000121376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1008.72798707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -0.2099 -2.0888 2.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5212 -123.7546 -130.6613 -6.1046 -10.9555 4.4023

JOB |

Energies

Energy Value Units
SCF Done: -1008.72788689 Eh
Zero-point correction 0.320925 Eh
Thermal correction to Energy 0.341845 Eh
Thermal correction to Enthalpy 0.342789 Eh
Thermal correction to Gibbs Free Energy 0.267638 Eh
Sum of electronic and zero-point Energies -1008.406962 Eh
Sum of electronic and thermal Energies -1008.386042 Eh
Sum of electronic and thermal Enthalpies -1008.385098 Eh
Sum of electronic and thermal Free Energies -1008.460249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 -1.8997 -0.8929 2.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2975 -131.4950 -123.5334 8.0589 10.3944 1.2871

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