GENERAL INFO

Title: 000234891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.916292384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0570 1.8617 -1.3777 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8688 -89.3073 -97.9712 -7.6469 -3.2735 2.5378

JOB |

Energies

Energy Value Units
SCF Done: -746.916302525 Eh
Zero-point correction 0.271464 Eh
Thermal correction to Energy 0.288316 Eh
Thermal correction to Enthalpy 0.289260 Eh
Thermal correction to Gibbs Free Energy 0.225398 Eh
Sum of electronic and zero-point Energies -746.644838 Eh
Sum of electronic and thermal Energies -746.627987 Eh
Sum of electronic and thermal Enthalpies -746.627043 Eh
Sum of electronic and thermal Free Energies -746.690905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9910 1.9415 -1.3151 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9860 -90.0984 -97.7935 -7.3233 -3.8689 2.7445

Report data Creative Commons License
This HTML file Creative Commons License