GENERAL INFO

Title: 000043258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.713292208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2589 0.6615 -0.2192 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5969 -85.2849 -95.2431 -3.9440 0.0744 -1.9534

JOB |

Energies

Energy Value Units
SCF Done: -766.713311286 Eh
Zero-point correction 0.325788 Eh
Thermal correction to Energy 0.344402 Eh
Thermal correction to Enthalpy 0.345346 Eh
Thermal correction to Gibbs Free Energy 0.278599 Eh
Sum of electronic and zero-point Energies -766.387524 Eh
Sum of electronic and thermal Energies -766.368910 Eh
Sum of electronic and thermal Enthalpies -766.367966 Eh
Sum of electronic and thermal Free Energies -766.434712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9060 -0.3402 -0.4560 4.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7498 -84.7192 -95.4354 -5.3282 -3.3527 0.6494

Report data Creative Commons License
This HTML file Creative Commons License