GENERAL INFO

Title: 000231171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O4
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: -959.492431739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0040 3.5944 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7545 -120.6929 -128.2367 9.0126 -0.0058 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -959.492479597 Eh
Zero-point correction 0.414392 Eh
Thermal correction to Energy 0.439649 Eh
Thermal correction to Enthalpy 0.440594 Eh
Thermal correction to Gibbs Free Energy 0.353759 Eh
Sum of electronic and zero-point Energies -959.078088 Eh
Sum of electronic and thermal Energies -959.052830 Eh
Sum of electronic and thermal Enthalpies -959.051886 Eh
Sum of electronic and thermal Free Energies -959.138720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.5945 0.0007 3.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0884 -127.6233 -121.3589 0.0045 7.4036 0.0019

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