GENERAL INFO

Title: 000048399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -880.799996327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 -1.3079 0.2670 1.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8937 -116.3588 -123.4659 -8.0570 2.6122 -2.1523

JOB |

Energies

Energy Value Units
SCF Done: -880.799824654 Eh
Zero-point correction 0.347752 Eh
Thermal correction to Energy 0.366844 Eh
Thermal correction to Enthalpy 0.367788 Eh
Thermal correction to Gibbs Free Energy 0.298340 Eh
Sum of electronic and zero-point Energies -880.452073 Eh
Sum of electronic and thermal Energies -880.432981 Eh
Sum of electronic and thermal Enthalpies -880.432036 Eh
Sum of electronic and thermal Free Energies -880.501485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4229 1.3389 0.0311 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7765 -116.0969 -123.9819 -8.5129 -1.1851 0.8300

Report data Creative Commons License
This HTML file Creative Commons License