GENERAL INFO

Title: 000225447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.124280146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5933 2.9797 0.3347 3.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8022 -59.2470 -59.4345 -7.9030 -0.9365 -0.4810

JOB |

Energies

Energy Value Units
SCF Done: -479.124269172 Eh
Zero-point correction 0.196520 Eh
Thermal correction to Energy 0.206843 Eh
Thermal correction to Enthalpy 0.207787 Eh
Thermal correction to Gibbs Free Energy 0.160432 Eh
Sum of electronic and zero-point Energies -478.927750 Eh
Sum of electronic and thermal Energies -478.917426 Eh
Sum of electronic and thermal Enthalpies -478.916482 Eh
Sum of electronic and thermal Free Energies -478.963837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 -2.9991 0.2652 3.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4355 -59.7752 -59.3845 -8.1726 0.6167 0.3383

Report data Creative Commons License
This HTML file Creative Commons License