GENERAL INFO

Title: 000117210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -920.258017061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2609 2.8568 0.6713 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1182 -119.2475 -118.4166 -7.3972 1.3707 10.3958

JOB |

Energies

Energy Value Units
SCF Done: -920.257978362 Eh
Zero-point correction 0.386766 Eh
Thermal correction to Energy 0.410057 Eh
Thermal correction to Enthalpy 0.411001 Eh
Thermal correction to Gibbs Free Energy 0.332537 Eh
Sum of electronic and zero-point Energies -919.871212 Eh
Sum of electronic and thermal Energies -919.847922 Eh
Sum of electronic and thermal Enthalpies -919.846978 Eh
Sum of electronic and thermal Free Energies -919.925442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4743 3.0715 0.7379 3.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2857 -121.1802 -118.0284 -2.6825 -0.6083 10.6458

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