GENERAL INFO

Title: 000095623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: -922.519292644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4296 -3.4405 0.4681 3.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3009 -116.9927 -123.8441 -0.9634 -21.9316 1.0694

JOB |

Energies

Energy Value Units
SCF Done: -922.519279071 Eh
Zero-point correction 0.427598 Eh
Thermal correction to Energy 0.452855 Eh
Thermal correction to Enthalpy 0.453799 Eh
Thermal correction to Gibbs Free Energy 0.369658 Eh
Sum of electronic and zero-point Energies -922.091681 Eh
Sum of electronic and thermal Energies -922.066424 Eh
Sum of electronic and thermal Enthalpies -922.065480 Eh
Sum of electronic and thermal Free Energies -922.149621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4709 3.4222 0.5543 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2332 -117.3395 -123.9252 -1.4572 21.9020 -0.6795

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