GENERAL INFO

Title: 000057304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 4
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: -1033.17421571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3437 -3.4400 -2.8119 4.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6602 -137.8519 -127.1934 3.2201 14.0708 7.4965

JOB |

Energies

Energy Value Units
SCF Done: -1033.17420047 Eh
Zero-point correction 0.384966 Eh
Thermal correction to Energy 0.407210 Eh
Thermal correction to Enthalpy 0.408154 Eh
Thermal correction to Gibbs Free Energy 0.330253 Eh
Sum of electronic and zero-point Energies -1032.789234 Eh
Sum of electronic and thermal Energies -1032.766991 Eh
Sum of electronic and thermal Enthalpies -1032.766047 Eh
Sum of electronic and thermal Free Energies -1032.843948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 -0.4791 4.3225 4.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2982 -140.2296 -127.0721 7.5803 11.9772 4.7829

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