GENERAL INFO

Title: 000264846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO4
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: -943.422477091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9761 -0.1647 -1.5119 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3967 -118.4380 -128.8466 -6.2771 6.0680 -3.5334

JOB |

Energies

Energy Value Units
SCF Done: -943.422462350 Eh
Zero-point correction 0.423922 Eh
Thermal correction to Energy 0.448631 Eh
Thermal correction to Enthalpy 0.449576 Eh
Thermal correction to Gibbs Free Energy 0.362430 Eh
Sum of electronic and zero-point Energies -942.998540 Eh
Sum of electronic and thermal Energies -942.973831 Eh
Sum of electronic and thermal Enthalpies -942.972887 Eh
Sum of electronic and thermal Free Energies -943.060033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9705 0.0760 -1.5226 1.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2490 -118.2384 -129.4282 -6.4061 -5.7298 2.8483

Report data Creative Commons License
This HTML file Creative Commons License