GENERAL INFO

Title: 000240552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149550
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: -595.668073309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 5.5001 -0.9967 5.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7454 -90.0456 -80.0629 5.7195 2.3448 3.4537

JOB |

Energies

Energy Value Units
SCF Done: -595.668063662 Eh
Zero-point correction 0.252975 Eh
Thermal correction to Energy 0.269124 Eh
Thermal correction to Enthalpy 0.270068 Eh
Thermal correction to Gibbs Free Energy 0.207269 Eh
Sum of electronic and zero-point Energies -595.415089 Eh
Sum of electronic and thermal Energies -595.398940 Eh
Sum of electronic and thermal Enthalpies -595.397996 Eh
Sum of electronic and thermal Free Energies -595.460794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4928 -5.5784 -0.2929 5.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3626 -94.3077 -79.4509 -4.7636 -3.0689 -0.2149

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