GENERAL INFO

Title: 000051257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.469230583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2626 2.4880 1.7059 5.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2325 -80.0900 -75.8716 -9.5189 -6.9006 1.9881

JOB |

Energies

Energy Value Units
SCF Done: -594.469125586 Eh
Zero-point correction 0.233557 Eh
Thermal correction to Energy 0.247331 Eh
Thermal correction to Enthalpy 0.248275 Eh
Thermal correction to Gibbs Free Energy 0.192334 Eh
Sum of electronic and zero-point Energies -594.235568 Eh
Sum of electronic and thermal Energies -594.221795 Eh
Sum of electronic and thermal Enthalpies -594.220850 Eh
Sum of electronic and thermal Free Energies -594.276791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8659 -3.0771 -1.6918 5.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8395 -82.7848 -76.6413 10.9042 6.8393 0.9436

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