GENERAL INFO

Title: 000056465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -917.557078154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8097 3.9334 5.1429 7.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1898 -122.8816 -119.7260 -14.2435 -10.2625 -4.9911

JOB |

Energies

Energy Value Units
SCF Done: -917.557079230 Eh
Zero-point correction 0.324309 Eh
Thermal correction to Energy 0.346132 Eh
Thermal correction to Enthalpy 0.347076 Eh
Thermal correction to Gibbs Free Energy 0.270818 Eh
Sum of electronic and zero-point Energies -917.232771 Eh
Sum of electronic and thermal Energies -917.210947 Eh
Sum of electronic and thermal Enthalpies -917.210003 Eh
Sum of electronic and thermal Free Energies -917.286261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7443 -3.9472 5.1676 7.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9938 -123.3630 -120.4166 -13.7420 9.9425 5.4482

Report data Creative Commons License
This HTML file Creative Commons License