GENERAL INFO

Title: 000221980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.072313083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5817 -1.3602 -4.8992 5.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2296 -80.1260 -84.7536 -0.4103 -8.0238 -1.5215

JOB |

Energies

Energy Value Units
SCF Done: -598.072310195 Eh
Zero-point correction 0.299855 Eh
Thermal correction to Energy 0.316848 Eh
Thermal correction to Enthalpy 0.317792 Eh
Thermal correction to Gibbs Free Energy 0.251300 Eh
Sum of electronic and zero-point Energies -597.772455 Eh
Sum of electronic and thermal Energies -597.755462 Eh
Sum of electronic and thermal Enthalpies -597.754518 Eh
Sum of electronic and thermal Free Energies -597.821010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6816 2.9764 4.1070 5.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0079 -82.5154 -82.7382 3.0160 7.2782 -3.1470

Report data Creative Commons License
This HTML file Creative Commons License