GENERAL INFO

Title: 000144217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -405.114128638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 -1.6518 0.4622 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3688 -57.3859 -58.0341 -0.2668 -0.2490 -0.3631

JOB |

Energies

Energy Value Units
SCF Done: -405.114098815 Eh
Zero-point correction 0.211755 Eh
Thermal correction to Energy 0.222250 Eh
Thermal correction to Enthalpy 0.223194 Eh
Thermal correction to Gibbs Free Energy 0.176719 Eh
Sum of electronic and zero-point Energies -404.902343 Eh
Sum of electronic and thermal Energies -404.891849 Eh
Sum of electronic and thermal Enthalpies -404.890905 Eh
Sum of electronic and thermal Free Energies -404.937379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7359 1.6714 0.4315 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3252 -57.4039 -58.1538 -0.2957 -0.0501 0.1786

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