GENERAL INFO

Title: 000041833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27170
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: -864.644046577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8765 0.3811 -0.0663 0.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5362 -109.7707 -112.2615 1.3640 -0.1767 1.0578

JOB |

Energies

Energy Value Units
SCF Done: -864.644035235 Eh
Zero-point correction 0.354379 Eh
Thermal correction to Energy 0.374745 Eh
Thermal correction to Enthalpy 0.375690 Eh
Thermal correction to Gibbs Free Energy 0.302928 Eh
Sum of electronic and zero-point Energies -864.289656 Eh
Sum of electronic and thermal Energies -864.269290 Eh
Sum of electronic and thermal Enthalpies -864.268346 Eh
Sum of electronic and thermal Free Energies -864.341108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8700 0.3978 0.0531 0.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9165 -109.7317 -112.2327 -1.4303 -0.0819 -1.1024

Report data Creative Commons License
This HTML file Creative Commons License