GENERAL INFO

Title: 000274771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169658
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: -957.965557344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9269 -3.6198 1.0646 7.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6015 -129.6421 -127.5439 0.4009 -7.4278 5.8846

JOB |

Energies

Energy Value Units
SCF Done: -957.965490153 Eh
Zero-point correction 0.375833 Eh
Thermal correction to Energy 0.397825 Eh
Thermal correction to Enthalpy 0.398769 Eh
Thermal correction to Gibbs Free Energy 0.323154 Eh
Sum of electronic and zero-point Energies -957.589657 Eh
Sum of electronic and thermal Energies -957.567665 Eh
Sum of electronic and thermal Enthalpies -957.566721 Eh
Sum of electronic and thermal Free Energies -957.642336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4309 2.7508 0.6609 7.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4270 -130.9484 -127.5711 3.5209 7.3744 -6.9642

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