GENERAL INFO

Title: 000040522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25585
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: -557.617917483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 -0.6565 -2.1888 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0182 -70.1375 -78.2323 -3.9366 -5.4461 -1.2286

JOB |

Energies

Energy Value Units
SCF Done: -557.617842145 Eh
Zero-point correction 0.251082 Eh
Thermal correction to Energy 0.263579 Eh
Thermal correction to Enthalpy 0.264523 Eh
Thermal correction to Gibbs Free Energy 0.211959 Eh
Sum of electronic and zero-point Energies -557.366760 Eh
Sum of electronic and thermal Energies -557.354263 Eh
Sum of electronic and thermal Enthalpies -557.353319 Eh
Sum of electronic and thermal Free Energies -557.405884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4069 -0.7469 -2.2109 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4511 -70.5832 -78.7334 -3.7133 -5.3774 -1.6063

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