GENERAL INFO

Title: 000054981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1034.37819193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 2.1230 1.3002 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6126 -141.4354 -126.6211 8.6571 -12.0334 0.5487

JOB |

Energies

Energy Value Units
SCF Done: -1034.37814162 Eh
Zero-point correction 0.402780 Eh
Thermal correction to Energy 0.427698 Eh
Thermal correction to Enthalpy 0.428642 Eh
Thermal correction to Gibbs Free Energy 0.344126 Eh
Sum of electronic and zero-point Energies -1033.975361 Eh
Sum of electronic and thermal Energies -1033.950444 Eh
Sum of electronic and thermal Enthalpies -1033.949500 Eh
Sum of electronic and thermal Free Energies -1034.034016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0741 1.9058 1.6442 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9697 -142.6125 -127.5219 9.0363 -9.8405 -1.5980

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