GENERAL INFO

Title: 000077405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 O 5
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: -1056.65875119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6977 1.9829 -1.6508 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8625 -143.5277 -131.3274 10.0647 -8.8889 15.9370

JOB |

Energies

Energy Value Units
SCF Done: -1056.65870809 Eh
Zero-point correction 0.433843 Eh
Thermal correction to Energy 0.460881 Eh
Thermal correction to Enthalpy 0.461826 Eh
Thermal correction to Gibbs Free Energy 0.368702 Eh
Sum of electronic and zero-point Energies -1056.224866 Eh
Sum of electronic and thermal Energies -1056.197827 Eh
Sum of electronic and thermal Enthalpies -1056.196882 Eh
Sum of electronic and thermal Free Energies -1056.290006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6884 2.0685 1.5464 2.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9599 -145.2985 -129.7658 -10.7892 -8.5534 -15.3118

Report data Creative Commons License
This HTML file Creative Commons License