GENERAL INFO

Title: 000137609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70870
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: -365.877142556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6922 0.5191 -0.0050 0.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7318 -49.2889 -50.8973 2.9208 -0.0251 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -365.877144828 Eh
Zero-point correction 0.181185 Eh
Thermal correction to Energy 0.191583 Eh
Thermal correction to Enthalpy 0.192527 Eh
Thermal correction to Gibbs Free Energy 0.146651 Eh
Sum of electronic and zero-point Energies -365.695960 Eh
Sum of electronic and thermal Energies -365.685562 Eh
Sum of electronic and thermal Enthalpies -365.684618 Eh
Sum of electronic and thermal Free Energies -365.730494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6897 0.5226 0.0000 0.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7957 -49.2819 -50.8974 -2.9006 0.0009 -0.0026

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