GENERAL INFO

Title: 000136841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69265
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: -443.176151034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 0.1051 0.3625 0.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3997 -62.3724 -59.8506 -0.9503 2.3317 -0.6555

JOB |

Energies

Energy Value Units
SCF Done: -443.176153595 Eh
Zero-point correction 0.220000 Eh
Thermal correction to Energy 0.230395 Eh
Thermal correction to Enthalpy 0.231339 Eh
Thermal correction to Gibbs Free Energy 0.184234 Eh
Sum of electronic and zero-point Energies -442.956154 Eh
Sum of electronic and thermal Energies -442.945759 Eh
Sum of electronic and thermal Enthalpies -442.944814 Eh
Sum of electronic and thermal Free Energies -442.991919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8664 0.1033 0.3440 0.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2911 -62.3645 -59.9845 -1.0283 2.3063 -0.6807

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