GENERAL INFO

Title: 000117093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -802.225404614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2942 -2.7416 4.0460 6.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0639 -95.4527 -105.1105 12.3883 -5.5837 -3.6164

JOB |

Energies

Energy Value Units
SCF Done: -802.225387646 Eh
Zero-point correction 0.288167 Eh
Thermal correction to Energy 0.306520 Eh
Thermal correction to Enthalpy 0.307464 Eh
Thermal correction to Gibbs Free Energy 0.240373 Eh
Sum of electronic and zero-point Energies -801.937220 Eh
Sum of electronic and thermal Energies -801.918867 Eh
Sum of electronic and thermal Enthalpies -801.917923 Eh
Sum of electronic and thermal Free Energies -801.985015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5295 -4.3744 1.6334 6.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6405 -93.0402 -105.5428 14.0575 1.4223 3.0704

Report data Creative Commons License
This HTML file Creative Commons License