GENERAL INFO

Title: 000203190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1206.23323155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5731 -1.1594 1.0989 3.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4722 -155.3793 -171.8504 5.4629 15.4928 0.7695

JOB |

Energies

Energy Value Units
SCF Done: -1206.23317599 Eh
Zero-point correction 0.480870 Eh
Thermal correction to Energy 0.509214 Eh
Thermal correction to Enthalpy 0.510158 Eh
Thermal correction to Gibbs Free Energy 0.418025 Eh
Sum of electronic and zero-point Energies -1205.752306 Eh
Sum of electronic and thermal Energies -1205.723962 Eh
Sum of electronic and thermal Enthalpies -1205.723018 Eh
Sum of electronic and thermal Free Energies -1205.815151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4755 0.5866 1.6429 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3728 -169.6644 -158.3063 16.0545 3.5046 -4.9226

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