GENERAL INFO

Title: 000078341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53185
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: -443.253184183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1792 2.8289 1.4799 4.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2404 -61.4431 -62.1981 8.5290 2.5341 -2.1162

JOB |

Energies

Energy Value Units
SCF Done: -443.253149486 Eh
Zero-point correction 0.220041 Eh
Thermal correction to Energy 0.230686 Eh
Thermal correction to Enthalpy 0.231630 Eh
Thermal correction to Gibbs Free Energy 0.184002 Eh
Sum of electronic and zero-point Energies -443.033109 Eh
Sum of electronic and thermal Energies -443.022463 Eh
Sum of electronic and thermal Enthalpies -443.021519 Eh
Sum of electronic and thermal Free Energies -443.069147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1016 3.0949 1.0493 4.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0962 -62.7211 -61.4176 9.4075 1.0189 -1.4677

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