GENERAL INFO

Title: 000025101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -748.119569481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0889 -2.2045 -1.3236 2.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0121 -93.5374 -91.8046 -12.6389 -4.4612 4.3206

JOB |

Energies

Energy Value Units
SCF Done: -748.119574987 Eh
Zero-point correction 0.292805 Eh
Thermal correction to Energy 0.310827 Eh
Thermal correction to Enthalpy 0.311772 Eh
Thermal correction to Gibbs Free Energy 0.243622 Eh
Sum of electronic and zero-point Energies -747.826770 Eh
Sum of electronic and thermal Energies -747.808747 Eh
Sum of electronic and thermal Enthalpies -747.807803 Eh
Sum of electronic and thermal Free Energies -747.875953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0492 2.0849 1.5067 2.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4484 -88.7291 -95.9177 -9.2366 -9.9478 2.7110

Report data Creative Commons License
This HTML file Creative Commons License