GENERAL INFO

Title: 000095486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60908
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: -365.917247503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5960 1.1361 0.5809 1.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5950 -53.9385 -48.3997 2.9850 -0.7595 3.1777

JOB |

Energies

Energy Value Units
SCF Done: -365.917248738 Eh
Zero-point correction 0.184362 Eh
Thermal correction to Energy 0.193640 Eh
Thermal correction to Enthalpy 0.194585 Eh
Thermal correction to Gibbs Free Energy 0.150390 Eh
Sum of electronic and zero-point Energies -365.732887 Eh
Sum of electronic and thermal Energies -365.723608 Eh
Sum of electronic and thermal Enthalpies -365.722664 Eh
Sum of electronic and thermal Free Energies -365.766859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5398 1.2896 -0.1700 1.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4006 -50.8292 -51.7554 -2.1849 -1.4815 -4.2987

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