GENERAL INFO

Title: 000245533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O5
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: -1108.25573248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1556 5.1076 -1.7366 5.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7554 -130.1807 -132.4129 0.5028 0.2061 5.8218

JOB |

Energies

Energy Value Units
SCF Done: -1108.25571857 Eh
Zero-point correction 0.388602 Eh
Thermal correction to Energy 0.410971 Eh
Thermal correction to Enthalpy 0.411916 Eh
Thermal correction to Gibbs Free Energy 0.335527 Eh
Sum of electronic and zero-point Energies -1107.867116 Eh
Sum of electronic and thermal Energies -1107.844747 Eh
Sum of electronic and thermal Enthalpies -1107.843803 Eh
Sum of electronic and thermal Free Energies -1107.920192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0957 -0.0901 -1.7760 5.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7079 -144.7721 -132.4337 -0.1445 5.6441 -0.0716

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