GENERAL INFO

Title: 000236468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3
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: -880.693462658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8351 1.7471 -0.2894 4.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3961 -109.0809 -114.6366 14.0941 -10.2280 2.2974

JOB |

Energies

Energy Value Units
SCF Done: -880.693407724 Eh
Zero-point correction 0.342802 Eh
Thermal correction to Energy 0.363874 Eh
Thermal correction to Enthalpy 0.364818 Eh
Thermal correction to Gibbs Free Energy 0.288581 Eh
Sum of electronic and zero-point Energies -880.350606 Eh
Sum of electronic and thermal Energies -880.329534 Eh
Sum of electronic and thermal Enthalpies -880.328589 Eh
Sum of electronic and thermal Free Energies -880.404827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7676 1.7941 0.6568 4.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5000 -109.2840 -115.3647 -11.4960 -12.6442 -1.4380

Report data Creative Commons License
This HTML file Creative Commons License