GENERAL INFO

Title: 000020230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -367.450890397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1102 1.9222 -0.0004 5.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0597 -44.6736 -43.5684 3.4339 0.1698 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -367.450895041 Eh
Zero-point correction 0.219719 Eh
Thermal correction to Energy 0.230876 Eh
Thermal correction to Enthalpy 0.231820 Eh
Thermal correction to Gibbs Free Energy 0.181933 Eh
Sum of electronic and zero-point Energies -367.231176 Eh
Sum of electronic and thermal Energies -367.220020 Eh
Sum of electronic and thermal Enthalpies -367.219075 Eh
Sum of electronic and thermal Free Energies -367.268962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0574 -1.6002 -0.0043 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3222 -44.7583 -43.5689 -4.0101 -0.0107 -0.0015

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