GENERAL INFO

Title: 000065849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 O 5
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: -995.309937380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7799 -0.1318 6.2225 6.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4050 -124.6036 -126.2209 9.4502 13.9945 9.7204

JOB |

Energies

Energy Value Units
SCF Done: -995.309814160 Eh
Zero-point correction 0.389417 Eh
Thermal correction to Energy 0.412659 Eh
Thermal correction to Enthalpy 0.413603 Eh
Thermal correction to Gibbs Free Energy 0.337776 Eh
Sum of electronic and zero-point Energies -994.920397 Eh
Sum of electronic and thermal Energies -994.897156 Eh
Sum of electronic and thermal Enthalpies -994.896211 Eh
Sum of electronic and thermal Free Energies -994.972038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9673 -6.1867 -0.3726 6.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7695 -129.4987 -123.8977 12.8421 10.4779 8.6882

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