GENERAL INFO

Title: 000207213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -784.972449971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 -4.0992 2.8683 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8939 -93.1174 -99.5056 -7.7270 4.0465 1.5843

JOB |

Energies

Energy Value Units
SCF Done: -784.972400649 Eh
Zero-point correction 0.274842 Eh
Thermal correction to Energy 0.292929 Eh
Thermal correction to Enthalpy 0.293873 Eh
Thermal correction to Gibbs Free Energy 0.227909 Eh
Sum of electronic and zero-point Energies -784.697559 Eh
Sum of electronic and thermal Energies -784.679472 Eh
Sum of electronic and thermal Enthalpies -784.678528 Eh
Sum of electronic and thermal Free Energies -784.744491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4259 0.2969 2.3139 5.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1075 -100.1747 -100.5599 7.9333 -3.8474 2.9487

Report data Creative Commons License
This HTML file Creative Commons License