GENERAL INFO

Title: 000048657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.828079373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7182 -1.0396 -0.5174 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1280 -47.9418 -73.2870 11.2541 0.4306 -4.6053

JOB |

Energies

Energy Value Units
SCF Done: -594.828139701 Eh
Zero-point correction 0.247572 Eh
Thermal correction to Energy 0.261157 Eh
Thermal correction to Enthalpy 0.262101 Eh
Thermal correction to Gibbs Free Energy 0.209078 Eh
Sum of electronic and zero-point Energies -594.580568 Eh
Sum of electronic and thermal Energies -594.566983 Eh
Sum of electronic and thermal Enthalpies -594.566039 Eh
Sum of electronic and thermal Free Energies -594.619062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0318 -0.4948 0.0026 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6878 -48.5040 -74.3579 10.5151 0.0208 -0.0071

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