GENERAL INFO

Title: 000121768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92300
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: -880.744610676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1541 2.5746 -0.4353 6.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2353 -111.1537 -113.6774 7.2016 -0.8775 3.4250

JOB |

Energies

Energy Value Units
SCF Done: -880.744626093 Eh
Zero-point correction 0.345642 Eh
Thermal correction to Energy 0.365619 Eh
Thermal correction to Enthalpy 0.366563 Eh
Thermal correction to Gibbs Free Energy 0.295848 Eh
Sum of electronic and zero-point Energies -880.398984 Eh
Sum of electronic and thermal Energies -880.379008 Eh
Sum of electronic and thermal Enthalpies -880.378063 Eh
Sum of electronic and thermal Free Energies -880.448778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2938 2.0642 -0.9058 6.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2222 -112.3929 -113.5337 6.7826 -0.7391 3.1873

Report data Creative Commons License
This HTML file Creative Commons License