GENERAL INFO

Title: 000218357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O5
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: -1184.41789676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0594 -0.8913 0.4208 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9320 -156.6788 -135.0666 -14.1287 -7.9782 -2.4765

JOB |

Energies

Energy Value Units
SCF Done: -1184.41780521 Eh
Zero-point correction 0.397938 Eh
Thermal correction to Energy 0.423242 Eh
Thermal correction to Enthalpy 0.424187 Eh
Thermal correction to Gibbs Free Energy 0.337578 Eh
Sum of electronic and zero-point Energies -1184.019868 Eh
Sum of electronic and thermal Energies -1183.994563 Eh
Sum of electronic and thermal Enthalpies -1183.993619 Eh
Sum of electronic and thermal Free Energies -1184.080228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1238 -0.4388 -0.7140 2.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8445 -134.5626 -153.0416 10.3528 -15.3342 2.8580

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