GENERAL INFO

Title: 000069419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42161
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: -405.119125768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1903 0.2499 0.1117 1.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2590 -58.2248 -55.9404 0.5499 3.0136 1.2692

JOB |

Energies

Energy Value Units
SCF Done: -405.119148296 Eh
Zero-point correction 0.210071 Eh
Thermal correction to Energy 0.221891 Eh
Thermal correction to Enthalpy 0.222835 Eh
Thermal correction to Gibbs Free Energy 0.171395 Eh
Sum of electronic and zero-point Energies -404.909078 Eh
Sum of electronic and thermal Energies -404.897257 Eh
Sum of electronic and thermal Enthalpies -404.896313 Eh
Sum of electronic and thermal Free Energies -404.947753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1905 0.2422 0.1262 1.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4510 -58.3508 -55.8042 0.3824 3.0211 1.1316

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