GENERAL INFO

Title: 000115595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -841.550344018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6658 -0.2118 -0.0271 1.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1886 -104.7680 -117.8222 1.4444 -0.2236 1.7217

JOB |

Energies

Energy Value Units
SCF Done: -841.550243470 Eh
Zero-point correction 0.317774 Eh
Thermal correction to Energy 0.336372 Eh
Thermal correction to Enthalpy 0.337316 Eh
Thermal correction to Gibbs Free Energy 0.269798 Eh
Sum of electronic and zero-point Energies -841.232469 Eh
Sum of electronic and thermal Energies -841.213871 Eh
Sum of electronic and thermal Enthalpies -841.212927 Eh
Sum of electronic and thermal Free Energies -841.280445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6484 0.3135 0.0657 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3022 -105.6921 -117.1267 2.1146 0.9860 3.3532

Report data Creative Commons License
This HTML file Creative Commons License