GENERAL INFO

Title: 000295378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O3
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: -958.085615065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3476 -1.2675 0.9365 4.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5991 -129.2759 -126.5533 19.9054 -9.3165 -4.1026

JOB |

Energies

Energy Value Units
SCF Done: -958.085558400 Eh
Zero-point correction 0.377390 Eh
Thermal correction to Energy 0.399930 Eh
Thermal correction to Enthalpy 0.400875 Eh
Thermal correction to Gibbs Free Energy 0.322267 Eh
Sum of electronic and zero-point Energies -957.708168 Eh
Sum of electronic and thermal Energies -957.685628 Eh
Sum of electronic and thermal Enthalpies -957.684684 Eh
Sum of electronic and thermal Free Energies -957.763291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3282 1.3876 -0.8500 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2087 -127.4495 -127.5263 -21.7584 6.9718 -5.1445

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