GENERAL INFO

Title: 000113929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -975.501309815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6447 -0.0029 0.8563 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0444 -109.6826 -130.6184 -0.3755 -22.8959 -3.8750

JOB |

Energies

Energy Value Units
SCF Done: -975.501307683 Eh
Zero-point correction 0.401066 Eh
Thermal correction to Energy 0.425533 Eh
Thermal correction to Enthalpy 0.426477 Eh
Thermal correction to Gibbs Free Energy 0.343208 Eh
Sum of electronic and zero-point Energies -975.100242 Eh
Sum of electronic and thermal Energies -975.075775 Eh
Sum of electronic and thermal Enthalpies -975.074831 Eh
Sum of electronic and thermal Free Energies -975.158100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 0.0191 -0.8427 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1567 -109.6846 -131.5643 0.3473 22.3821 -4.3112

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