GENERAL INFO

Title: 000112336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -954.039916847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2766 5.0247 -1.6251 5.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0688 -96.1970 -97.7189 4.0738 5.4363 3.6684

JOB |

Energies

Energy Value Units
SCF Done: -954.039846484 Eh
Zero-point correction 0.329170 Eh
Thermal correction to Energy 0.350877 Eh
Thermal correction to Enthalpy 0.351821 Eh
Thermal correction to Gibbs Free Energy 0.273636 Eh
Sum of electronic and zero-point Energies -953.710676 Eh
Sum of electronic and thermal Energies -953.688970 Eh
Sum of electronic and thermal Enthalpies -953.688025 Eh
Sum of electronic and thermal Free Energies -953.766211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1905 -5.3417 -1.2679 5.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1293 -96.8780 -97.5908 2.2102 -4.8515 -3.1680

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