GENERAL INFO

Title: 000115901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -441.409989871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7500 0.4574 -0.0530 8.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8107 -49.3199 -46.8133 -8.0779 -0.0071 0.0899

JOB |

Energies

Energy Value Units
SCF Done: -441.409976205 Eh
Zero-point correction 0.201888 Eh
Thermal correction to Energy 0.213055 Eh
Thermal correction to Enthalpy 0.214000 Eh
Thermal correction to Gibbs Free Energy 0.164264 Eh
Sum of electronic and zero-point Energies -441.208088 Eh
Sum of electronic and thermal Energies -441.196921 Eh
Sum of electronic and thermal Enthalpies -441.195977 Eh
Sum of electronic and thermal Free Energies -441.245712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2950 -0.8488 -0.0006 8.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5828 -50.0579 -46.8123 7.2809 -0.0002 -0.0008

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