GENERAL INFO

Title: 000176694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 4
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: -993.918400273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4186 2.3384 1.5984 3.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5131 -121.4055 -123.4956 12.6528 -7.8953 -3.1675

JOB |

Energies

Energy Value Units
SCF Done: -993.918447497 Eh
Zero-point correction 0.348400 Eh
Thermal correction to Energy 0.372066 Eh
Thermal correction to Enthalpy 0.373010 Eh
Thermal correction to Gibbs Free Energy 0.294121 Eh
Sum of electronic and zero-point Energies -993.570048 Eh
Sum of electronic and thermal Energies -993.546381 Eh
Sum of electronic and thermal Enthalpies -993.545437 Eh
Sum of electronic and thermal Free Energies -993.624327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6713 -2.0032 1.6499 3.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5675 -118.5848 -124.2183 13.3225 6.7836 3.4751

Report data Creative Commons License
This HTML file Creative Commons License