GENERAL INFO

Title: 000076288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48899
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: -365.892691248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6100 -1.3673 -0.3530 1.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3690 -48.6471 -51.2252 -5.6390 -5.0199 0.3222

JOB |

Energies

Energy Value Units
SCF Done: -365.892693908 Eh
Zero-point correction 0.185844 Eh
Thermal correction to Energy 0.194947 Eh
Thermal correction to Enthalpy 0.195892 Eh
Thermal correction to Gibbs Free Energy 0.151078 Eh
Sum of electronic and zero-point Energies -365.706850 Eh
Sum of electronic and thermal Energies -365.697747 Eh
Sum of electronic and thermal Enthalpies -365.696802 Eh
Sum of electronic and thermal Free Energies -365.741616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6195 1.3565 -0.3776 1.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2944 -48.5897 -51.3262 -5.5307 5.0086 -0.3556

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