GENERAL INFO

Title: 000138341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1
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: -443.229903286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1175 -2.9465 -1.2722 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5582 -64.6239 -61.4751 10.9729 4.6950 -0.5175

JOB |

Energies

Energy Value Units
SCF Done: -443.229957286 Eh
Zero-point correction 0.217141 Eh
Thermal correction to Energy 0.229817 Eh
Thermal correction to Enthalpy 0.230761 Eh
Thermal correction to Gibbs Free Energy 0.175900 Eh
Sum of electronic and zero-point Energies -443.012816 Eh
Sum of electronic and thermal Energies -443.000140 Eh
Sum of electronic and thermal Enthalpies -442.999196 Eh
Sum of electronic and thermal Free Energies -443.054057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1652 -3.1147 0.6260 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8843 -64.1988 -61.2431 -12.1613 2.2009 -0.5532

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