GENERAL INFO

Title: 000105420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3
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: -864.681470349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8086 -4.2930 1.9674 5.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3138 -113.5104 -117.1101 -15.5650 -5.0572 1.0809

JOB |

Energies

Energy Value Units
SCF Done: -864.681438595 Eh
Zero-point correction 0.354532 Eh
Thermal correction to Energy 0.376209 Eh
Thermal correction to Enthalpy 0.377154 Eh
Thermal correction to Gibbs Free Energy 0.299442 Eh
Sum of electronic and zero-point Energies -864.326906 Eh
Sum of electronic and thermal Energies -864.305229 Eh
Sum of electronic and thermal Enthalpies -864.304285 Eh
Sum of electronic and thermal Free Energies -864.381996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8261 4.2397 2.0648 5.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2943 -113.9839 -117.2305 -16.3851 5.3919 -1.8445

Report data Creative Commons License
This HTML file Creative Commons License