GENERAL INFO

Title: 000160538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2
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: -480.250975222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5047 3.6802 -1.1100 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3939 -65.1450 -64.8926 8.8556 -2.2155 -0.9810

JOB |

Energies

Energy Value Units
SCF Done: -480.250993238 Eh
Zero-point correction 0.215120 Eh
Thermal correction to Energy 0.227683 Eh
Thermal correction to Enthalpy 0.228628 Eh
Thermal correction to Gibbs Free Energy 0.174575 Eh
Sum of electronic and zero-point Energies -480.035873 Eh
Sum of electronic and thermal Energies -480.023310 Eh
Sum of electronic and thermal Enthalpies -480.022366 Eh
Sum of electronic and thermal Free Energies -480.076418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4498 3.6766 -1.1918 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3402 -65.5923 -64.8661 9.0891 -2.4993 -0.8884

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