GENERAL INFO

Title: 000111269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -365.909946164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8562 -1.2196 -0.3802 1.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3334 -55.2842 -47.5339 -2.8398 0.4788 1.2918

JOB |

Energies

Energy Value Units
SCF Done: -365.909956970 Eh
Zero-point correction 0.185515 Eh
Thermal correction to Energy 0.194764 Eh
Thermal correction to Enthalpy 0.195708 Eh
Thermal correction to Gibbs Free Energy 0.150969 Eh
Sum of electronic and zero-point Energies -365.724442 Eh
Sum of electronic and thermal Energies -365.715193 Eh
Sum of electronic and thermal Enthalpies -365.714249 Eh
Sum of electronic and thermal Free Energies -365.758988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 -1.1053 0.6900 1.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2676 -49.4807 -53.3803 -1.2149 2.3104 3.6911

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