GENERAL INFO

Title: 000259042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160540
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: -596.898155934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3441 1.7764 -1.5044 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2825 -85.0701 -80.3350 1.7647 -4.9347 4.1265

JOB |

Energies

Energy Value Units
SCF Done: -596.898191863 Eh
Zero-point correction 0.280389 Eh
Thermal correction to Energy 0.295100 Eh
Thermal correction to Enthalpy 0.296045 Eh
Thermal correction to Gibbs Free Energy 0.237898 Eh
Sum of electronic and zero-point Energies -596.617803 Eh
Sum of electronic and thermal Energies -596.603092 Eh
Sum of electronic and thermal Enthalpies -596.602147 Eh
Sum of electronic and thermal Free Energies -596.660294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8967 0.8577 1.7005 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3191 -80.9174 -81.4702 -5.5145 -6.2352 -1.8339

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