GENERAL INFO

Title: 000172983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 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: -1057.57346318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0561 -1.1541 -0.2165 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6935 -134.6177 -144.4928 -1.3719 4.2625 5.2679

JOB |

Energies

Energy Value Units
SCF Done: -1057.57345280 Eh
Zero-point correction 0.439186 Eh
Thermal correction to Energy 0.465794 Eh
Thermal correction to Enthalpy 0.466738 Eh
Thermal correction to Gibbs Free Energy 0.380017 Eh
Sum of electronic and zero-point Energies -1057.134267 Eh
Sum of electronic and thermal Energies -1057.107659 Eh
Sum of electronic and thermal Enthalpies -1057.106715 Eh
Sum of electronic and thermal Free Energies -1057.193436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0701 -1.1573 -0.0962 1.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7660 -133.8708 -145.4468 -1.4289 4.4321 4.2673

Report data Creative Commons License
This HTML file Creative Commons License