GENERAL INFO

Title: 000251464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3
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: -671.976830083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.0626 0.4502 0.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4684 -81.3511 -88.9609 0.0171 2.9990 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -671.976862320 Eh
Zero-point correction 0.277891 Eh
Thermal correction to Energy 0.296128 Eh
Thermal correction to Enthalpy 0.297072 Eh
Thermal correction to Gibbs Free Energy 0.229015 Eh
Sum of electronic and zero-point Energies -671.698971 Eh
Sum of electronic and thermal Energies -671.680734 Eh
Sum of electronic and thermal Enthalpies -671.679790 Eh
Sum of electronic and thermal Free Energies -671.747847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 0.1232 -0.4404 0.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2473 -74.4978 -89.0768 -6.8314 1.6530 0.6472

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