GENERAL INFO

Title: 000243913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O4
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: -958.170198921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3003 -117.1285 -120.4194 -8.3706 4.1176 -8.0522

JOB |

Energies

Energy Value Units
SCF Done: -958.170142755 Eh
Zero-point correction 0.398163 Eh
Thermal correction to Energy 0.416836 Eh
Thermal correction to Enthalpy 0.417780 Eh
Thermal correction to Gibbs Free Energy 0.349637 Eh
Sum of electronic and zero-point Energies -957.771980 Eh
Sum of electronic and thermal Energies -957.753307 Eh
Sum of electronic and thermal Enthalpies -957.752363 Eh
Sum of electronic and thermal Free Energies -957.820506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4853 -115.0638 -122.3049 8.4502 2.8794 7.4713

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