GENERAL INFO

Title: 000259078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.904663138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4993 -2.0291 0.7322 2.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3324 -84.3860 -78.9306 -3.5643 3.6740 1.3281

JOB |

Energies

Energy Value Units
SCF Done: -596.904594743 Eh
Zero-point correction 0.280897 Eh
Thermal correction to Energy 0.295244 Eh
Thermal correction to Enthalpy 0.296188 Eh
Thermal correction to Gibbs Free Energy 0.239369 Eh
Sum of electronic and zero-point Energies -596.623698 Eh
Sum of electronic and thermal Energies -596.609351 Eh
Sum of electronic and thermal Enthalpies -596.608407 Eh
Sum of electronic and thermal Free Energies -596.665226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5227 1.8129 1.1381 2.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0489 -83.7404 -80.0967 -3.2143 -4.0618 -2.3690

Report data Creative Commons License
This HTML file Creative Commons License