GENERAL INFO

Title: 000097970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62260
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: -443.211517169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0293 0.4783 -1.2836 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5903 -59.2403 -62.0116 -2.5161 -0.6140 3.6493

JOB |

Energies

Energy Value Units
SCF Done: -443.211513120 Eh
Zero-point correction 0.220291 Eh
Thermal correction to Energy 0.230263 Eh
Thermal correction to Enthalpy 0.231207 Eh
Thermal correction to Gibbs Free Energy 0.185306 Eh
Sum of electronic and zero-point Energies -442.991222 Eh
Sum of electronic and thermal Energies -442.981250 Eh
Sum of electronic and thermal Enthalpies -442.980306 Eh
Sum of electronic and thermal Free Energies -443.026208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0330 0.4338 1.2937 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5791 -59.1383 -62.2420 2.5011 -0.6329 -3.6363

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