GENERAL INFO

Title: 000087609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 6
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: -1055.64536226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1706 0.5260 6.9943 7.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5672 -134.0198 -122.8888 -12.7401 -13.6559 2.9646

JOB |

Energies

Energy Value Units
SCF Done: -1055.64512120 Eh
Zero-point correction 0.426791 Eh
Thermal correction to Energy 0.452420 Eh
Thermal correction to Enthalpy 0.453364 Eh
Thermal correction to Gibbs Free Energy 0.368399 Eh
Sum of electronic and zero-point Energies -1055.218331 Eh
Sum of electronic and thermal Energies -1055.192702 Eh
Sum of electronic and thermal Enthalpies -1055.191757 Eh
Sum of electronic and thermal Free Energies -1055.276723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8795 0.5619 7.1168 7.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8435 -134.9336 -124.7145 -10.6047 16.1680 0.2426

Report data Creative Commons License
This HTML file Creative Commons License