GENERAL INFO

Title: 000037273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 3
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: -958.103353431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.4265 -0.5946 1.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9755 -136.5228 -122.5971 -0.0007 0.0051 -3.5627

JOB |

Energies

Energy Value Units
SCF Done: -958.103358597 Eh
Zero-point correction 0.384537 Eh
Thermal correction to Energy 0.403951 Eh
Thermal correction to Enthalpy 0.404895 Eh
Thermal correction to Gibbs Free Energy 0.335961 Eh
Sum of electronic and zero-point Energies -957.718822 Eh
Sum of electronic and thermal Energies -957.699408 Eh
Sum of electronic and thermal Enthalpies -957.698464 Eh
Sum of electronic and thermal Free Energies -957.767397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.3817 0.6932 1.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9753 -135.9017 -123.1701 0.0018 0.0057 4.4930

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