GENERAL INFO

Title: 000267449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O5
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: -993.013182950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0083 1.4473 0.2874 4.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3426 -111.6098 -125.5578 -6.2584 1.6652 -1.7429

JOB |

Energies

Energy Value Units
SCF Done: -993.013167981 Eh
Zero-point correction 0.345645 Eh
Thermal correction to Energy 0.368418 Eh
Thermal correction to Enthalpy 0.369363 Eh
Thermal correction to Gibbs Free Energy 0.290925 Eh
Sum of electronic and zero-point Energies -992.667523 Eh
Sum of electronic and thermal Energies -992.644750 Eh
Sum of electronic and thermal Enthalpies -992.643805 Eh
Sum of electronic and thermal Free Energies -992.722243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9913 -1.3391 -0.7204 4.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3385 -112.4699 -123.7588 7.9368 -0.3814 4.7075

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