GENERAL INFO

Title: 000057898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35672
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: -959.231280318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9084 1.3299 2.9891 5.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5125 -134.2293 -128.7431 -4.3467 1.5464 4.4982

JOB |

Energies

Energy Value Units
SCF Done: -959.231279360 Eh
Zero-point correction 0.399601 Eh
Thermal correction to Energy 0.423798 Eh
Thermal correction to Enthalpy 0.424742 Eh
Thermal correction to Gibbs Free Energy 0.341607 Eh
Sum of electronic and zero-point Energies -958.831678 Eh
Sum of electronic and thermal Energies -958.807481 Eh
Sum of electronic and thermal Enthalpies -958.806537 Eh
Sum of electronic and thermal Free Energies -958.889673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9018 1.2965 -3.0146 5.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3433 -134.4107 -128.6568 4.5636 1.1118 -4.3219

Report data Creative Commons License
This HTML file Creative Commons License