GENERAL INFO

Title: 000054977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34514
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: -1034.37965015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6377 0.1785 -3.1591 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4003 -127.1550 -139.8939 0.5450 -7.6704 6.9454

JOB |

Energies

Energy Value Units
SCF Done: -1034.37964113 Eh
Zero-point correction 0.402961 Eh
Thermal correction to Energy 0.427789 Eh
Thermal correction to Enthalpy 0.428733 Eh
Thermal correction to Gibbs Free Energy 0.345164 Eh
Sum of electronic and zero-point Energies -1033.976680 Eh
Sum of electronic and thermal Energies -1033.951852 Eh
Sum of electronic and thermal Enthalpies -1033.950908 Eh
Sum of electronic and thermal Free Energies -1034.034477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2622 0.2247 -3.3237 3.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5202 -124.9869 -142.9283 -2.5931 2.5353 -5.3895

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