GENERAL INFO

Title: 000246572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O5
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: -956.138385170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 1.7627 -1.1860 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1040 -116.6406 -110.7929 7.6345 0.0818 -0.8952

JOB |

Energies

Energy Value Units
SCF Done: -956.138347450 Eh
Zero-point correction 0.362590 Eh
Thermal correction to Energy 0.385648 Eh
Thermal correction to Enthalpy 0.386592 Eh
Thermal correction to Gibbs Free Energy 0.309058 Eh
Sum of electronic and zero-point Energies -955.775758 Eh
Sum of electronic and thermal Energies -955.752700 Eh
Sum of electronic and thermal Enthalpies -955.751756 Eh
Sum of electronic and thermal Free Energies -955.829290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4127 1.8014 -1.0745 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0218 -117.6353 -111.1763 8.1274 -0.0609 -0.6466

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