GENERAL INFO

Title: 000029887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -785.034570735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2116 0.8504 0.4189 0.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9035 -102.4875 -103.7602 -5.2888 -1.1630 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -785.034580354 Eh
Zero-point correction 0.280801 Eh
Thermal correction to Energy 0.296620 Eh
Thermal correction to Enthalpy 0.297564 Eh
Thermal correction to Gibbs Free Energy 0.236300 Eh
Sum of electronic and zero-point Energies -784.753779 Eh
Sum of electronic and thermal Energies -784.737960 Eh
Sum of electronic and thermal Enthalpies -784.737016 Eh
Sum of electronic and thermal Free Energies -784.798281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2136 -0.8407 0.4370 0.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0873 -102.2944 -103.8892 -5.6932 0.0633 0.2944

Report data Creative Commons License
This HTML file Creative Commons License