GENERAL INFO

Title: 000060285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37278
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: -1034.34412216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 2.6208 -0.2046 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3699 -127.2872 -134.6798 -6.3633 -6.0704 2.9168

JOB |

Energies

Energy Value Units
SCF Done: -1034.34403232 Eh
Zero-point correction 0.403405 Eh
Thermal correction to Energy 0.428519 Eh
Thermal correction to Enthalpy 0.429464 Eh
Thermal correction to Gibbs Free Energy 0.342923 Eh
Sum of electronic and zero-point Energies -1033.940628 Eh
Sum of electronic and thermal Energies -1033.915513 Eh
Sum of electronic and thermal Enthalpies -1033.914569 Eh
Sum of electronic and thermal Free Energies -1034.001109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2350 -2.5484 -0.5732 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9273 -127.7190 -135.2247 -6.9957 5.1949 -1.6918

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