GENERAL INFO

Title: 000025781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17372
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: -367.464363553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7628 2.8335 -0.5272 3.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2062 -44.4908 -43.8929 -3.4528 1.1754 0.0508

JOB |

Energies

Energy Value Units
SCF Done: -367.464363347 Eh
Zero-point correction 0.220404 Eh
Thermal correction to Energy 0.231206 Eh
Thermal correction to Enthalpy 0.232150 Eh
Thermal correction to Gibbs Free Energy 0.184689 Eh
Sum of electronic and zero-point Energies -367.243959 Eh
Sum of electronic and thermal Energies -367.233158 Eh
Sum of electronic and thermal Enthalpies -367.232214 Eh
Sum of electronic and thermal Free Energies -367.279675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 3.0666 0.1688 3.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7001 -43.7377 -43.9425 4.2448 0.9046 -0.1542

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