GENERAL INFO

Title: 000058026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -959.215130001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3712 0.4795 -1.4335 4.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9854 -116.3608 -130.3217 -0.9717 -13.6351 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -959.215124707 Eh
Zero-point correction 0.398780 Eh
Thermal correction to Energy 0.423019 Eh
Thermal correction to Enthalpy 0.423964 Eh
Thermal correction to Gibbs Free Energy 0.339840 Eh
Sum of electronic and zero-point Energies -958.816345 Eh
Sum of electronic and thermal Energies -958.792105 Eh
Sum of electronic and thermal Enthalpies -958.791161 Eh
Sum of electronic and thermal Free Energies -958.875285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2970 -0.9499 1.4218 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9052 -116.0342 -129.7719 -3.7604 14.6947 0.0866

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