GENERAL INFO

Title: 000120834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1128.16648088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4806 2.7438 1.7304 4.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6232 -131.1858 -136.3751 -1.9096 4.9874 -2.5098

JOB |

Energies

Energy Value Units
SCF Done: -1128.16645981 Eh
Zero-point correction 0.374400 Eh
Thermal correction to Energy 0.396603 Eh
Thermal correction to Enthalpy 0.397548 Eh
Thermal correction to Gibbs Free Energy 0.325643 Eh
Sum of electronic and zero-point Energies -1127.792059 Eh
Sum of electronic and thermal Energies -1127.769856 Eh
Sum of electronic and thermal Enthalpies -1127.768912 Eh
Sum of electronic and thermal Free Energies -1127.840817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4376 -2.7823 1.7545 4.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1695 -131.2419 -136.3066 -1.6336 -4.9360 2.6690

Report data Creative Commons License
This HTML file Creative Commons License