GENERAL INFO

Title: 000079444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51400
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: -922.496661671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5723 -1.3833 -2.8776 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0751 -111.2814 -122.8318 -6.1013 15.8134 -11.5633

JOB |

Energies

Energy Value Units
SCF Done: -922.496659709 Eh
Zero-point correction 0.429520 Eh
Thermal correction to Energy 0.455009 Eh
Thermal correction to Enthalpy 0.455953 Eh
Thermal correction to Gibbs Free Energy 0.369172 Eh
Sum of electronic and zero-point Energies -922.067140 Eh
Sum of electronic and thermal Energies -922.041651 Eh
Sum of electronic and thermal Enthalpies -922.040706 Eh
Sum of electronic and thermal Free Energies -922.127488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5485 1.3899 2.8873 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9203 -111.2670 -123.0504 6.2019 -15.6267 -11.5962

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