GENERAL INFO

Title: 000092047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1164.52649018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1974 -3.5028 -1.0303 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6199 -175.1745 -143.2886 -12.7457 11.9920 -0.3179

JOB |

Energies

Energy Value Units
SCF Done: -1164.52641106 Eh
Zero-point correction 0.408536 Eh
Thermal correction to Energy 0.434528 Eh
Thermal correction to Enthalpy 0.435472 Eh
Thermal correction to Gibbs Free Energy 0.351583 Eh
Sum of electronic and zero-point Energies -1164.117875 Eh
Sum of electronic and thermal Energies -1164.091884 Eh
Sum of electronic and thermal Enthalpies -1164.090939 Eh
Sum of electronic and thermal Free Energies -1164.174828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2815 3.4013 -1.2446 3.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0089 -175.5909 -143.7515 -12.6736 -11.6385 1.9046

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