GENERAL INFO

Title: 000225696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O3
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: -840.336582365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4185 5.9475 1.1142 6.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9434 -89.0041 -110.1487 9.3596 2.4884 3.6417

JOB |

Energies

Energy Value Units
SCF Done: -840.336602592 Eh
Zero-point correction 0.294235 Eh
Thermal correction to Energy 0.313450 Eh
Thermal correction to Enthalpy 0.314394 Eh
Thermal correction to Gibbs Free Energy 0.244082 Eh
Sum of electronic and zero-point Energies -840.042367 Eh
Sum of electronic and thermal Energies -840.023153 Eh
Sum of electronic and thermal Enthalpies -840.022209 Eh
Sum of electronic and thermal Free Energies -840.092521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5538 6.0175 -0.0805 6.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9142 -87.5694 -110.7558 -10.2671 0.7439 -0.1778

Report data Creative Commons License
This HTML file Creative Commons License