GENERAL INFO

Title: 000082015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 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: -920.175635600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.4153 -1.0109 1.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4160 -118.6744 -121.2440 -0.0594 0.0111 0.1907

JOB |

Energies

Energy Value Units
SCF Done: -920.175642586 Eh
Zero-point correction 0.387345 Eh
Thermal correction to Energy 0.410174 Eh
Thermal correction to Enthalpy 0.411118 Eh
Thermal correction to Gibbs Free Energy 0.329849 Eh
Sum of electronic and zero-point Energies -919.788298 Eh
Sum of electronic and thermal Energies -919.765468 Eh
Sum of electronic and thermal Enthalpies -919.764524 Eh
Sum of electronic and thermal Free Energies -919.845794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.4000 -1.0171 1.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4152 -118.5619 -121.2937 0.0051 0.0093 -0.0239

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