GENERAL INFO

Title: 000115716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 5
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: -1013.72853900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5937 -1.0491 -4.0370 4.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2984 -121.9079 -128.7984 -0.7916 6.2324 -4.2117

JOB |

Energies

Energy Value Units
SCF Done: -1013.72848231 Eh
Zero-point correction 0.341103 Eh
Thermal correction to Energy 0.363404 Eh
Thermal correction to Enthalpy 0.364348 Eh
Thermal correction to Gibbs Free Energy 0.288749 Eh
Sum of electronic and zero-point Energies -1013.387380 Eh
Sum of electronic and thermal Energies -1013.365078 Eh
Sum of electronic and thermal Enthalpies -1013.364134 Eh
Sum of electronic and thermal Free Energies -1013.439734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5661 2.9698 2.9529 4.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6944 -126.2779 -125.2535 -3.1664 -5.4254 -5.2739

Report data Creative Commons License
This HTML file Creative Commons License