GENERAL INFO

Title: 000112961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.362368895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4388 1.4596 0.0035 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9479 -48.0313 -57.5203 0.8909 0.0169 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -442.362381657 Eh
Zero-point correction 0.205887 Eh
Thermal correction to Energy 0.216518 Eh
Thermal correction to Enthalpy 0.217462 Eh
Thermal correction to Gibbs Free Energy 0.170363 Eh
Sum of electronic and zero-point Energies -442.156494 Eh
Sum of electronic and thermal Energies -442.145864 Eh
Sum of electronic and thermal Enthalpies -442.144920 Eh
Sum of electronic and thermal Free Energies -442.192019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7862 -1.6382 0.0004 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6397 -47.9896 -57.5203 0.0191 -0.0033 0.0007

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