GENERAL INFO

Title: 000260250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.647348349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6860 -1.9271 -0.9927 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5981 -77.6595 -72.8059 4.4182 4.5118 -1.8962

JOB |

Energies

Energy Value Units
SCF Done: -557.647312912 Eh
Zero-point correction 0.252874 Eh
Thermal correction to Energy 0.266032 Eh
Thermal correction to Enthalpy 0.266976 Eh
Thermal correction to Gibbs Free Energy 0.213248 Eh
Sum of electronic and zero-point Energies -557.394439 Eh
Sum of electronic and thermal Energies -557.381281 Eh
Sum of electronic and thermal Enthalpies -557.380337 Eh
Sum of electronic and thermal Free Energies -557.434065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7581 1.6540 1.3098 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6620 -76.5756 -73.8462 -4.4564 -4.8666 -2.2889

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