GENERAL INFO

Title: 000246756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.680986327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6217 -0.2990 -0.0010 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2301 -84.7354 -76.9454 18.6166 -0.5473 0.2727

JOB |

Energies

Energy Value Units
SCF Done: -595.680987484 Eh
Zero-point correction 0.254358 Eh
Thermal correction to Energy 0.270059 Eh
Thermal correction to Enthalpy 0.271003 Eh
Thermal correction to Gibbs Free Energy 0.208159 Eh
Sum of electronic and zero-point Energies -595.426629 Eh
Sum of electronic and thermal Energies -595.410929 Eh
Sum of electronic and thermal Enthalpies -595.409985 Eh
Sum of electronic and thermal Free Energies -595.472829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6189 0.3307 0.0190 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0888 -85.0803 -76.9371 -19.0573 -0.0720 0.0303

Report data Creative Commons License
This HTML file Creative Commons License