GENERAL INFO

Title: 000095194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -557.632013625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7232 -0.2018 -1.0739 1.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9348 -70.8261 -80.8866 0.0369 -2.8393 1.5663

JOB |

Energies

Energy Value Units
SCF Done: -557.631866947 Eh
Zero-point correction 0.253225 Eh
Thermal correction to Energy 0.265769 Eh
Thermal correction to Enthalpy 0.266713 Eh
Thermal correction to Gibbs Free Energy 0.214449 Eh
Sum of electronic and zero-point Energies -557.378642 Eh
Sum of electronic and thermal Energies -557.366098 Eh
Sum of electronic and thermal Enthalpies -557.365154 Eh
Sum of electronic and thermal Free Energies -557.417418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 -0.0325 -1.0771 1.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8455 -71.4143 -80.4033 0.5499 -2.6009 2.7646

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