GENERAL INFO

Title: 000017541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.612593981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0979 -1.0928 -1.6560 2.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3521 -81.1451 -78.3467 1.6314 -0.6902 -3.1620

JOB |

Energies

Energy Value Units
SCF Done: -595.612595318 Eh
Zero-point correction 0.251567 Eh
Thermal correction to Energy 0.267521 Eh
Thermal correction to Enthalpy 0.268466 Eh
Thermal correction to Gibbs Free Energy 0.205528 Eh
Sum of electronic and zero-point Energies -595.361028 Eh
Sum of electronic and thermal Energies -595.345074 Eh
Sum of electronic and thermal Enthalpies -595.344130 Eh
Sum of electronic and thermal Free Energies -595.407067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2345 1.0420 -1.5916 2.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3556 -81.5393 -78.3900 -0.0263 1.4205 2.8975

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