GENERAL INFO

Title: 000117220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -959.503532239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7075 2.5218 -0.2160 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6555 -123.0880 -126.0883 8.4724 1.5361 -11.0189

JOB |

Energies

Energy Value Units
SCF Done: -959.503479844 Eh
Zero-point correction 0.415483 Eh
Thermal correction to Energy 0.439757 Eh
Thermal correction to Enthalpy 0.440701 Eh
Thermal correction to Gibbs Free Energy 0.359708 Eh
Sum of electronic and zero-point Energies -959.087997 Eh
Sum of electronic and thermal Energies -959.063723 Eh
Sum of electronic and thermal Enthalpies -959.062779 Eh
Sum of electronic and thermal Free Energies -959.143772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2197 2.6085 0.2303 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8677 -125.8352 -125.8983 -1.5523 -2.7220 11.0581

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