GENERAL INFO

Title: 000059690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37558
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: -443.206964697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0600 0.9025 0.8237 1.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1573 -61.7878 -63.0501 1.2073 4.8332 -0.4636

JOB |

Energies

Energy Value Units
SCF Done: -443.206929451 Eh
Zero-point correction 0.221401 Eh
Thermal correction to Energy 0.230983 Eh
Thermal correction to Enthalpy 0.231927 Eh
Thermal correction to Gibbs Free Energy 0.187373 Eh
Sum of electronic and zero-point Energies -442.985528 Eh
Sum of electronic and thermal Energies -442.975947 Eh
Sum of electronic and thermal Enthalpies -442.975002 Eh
Sum of electronic and thermal Free Energies -443.019556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0617 0.9166 -0.8080 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5286 -61.9126 -62.5228 -1.1174 5.0500 0.6050

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