GENERAL INFO

Title: 000243415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.933810519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 3.7325 0.9011 4.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6929 -54.4281 -50.5019 -0.2439 0.0706 -0.7709

JOB |

Energies

Energy Value Units
SCF Done: -365.933812875 Eh
Zero-point correction 0.183213 Eh
Thermal correction to Energy 0.193808 Eh
Thermal correction to Enthalpy 0.194752 Eh
Thermal correction to Gibbs Free Energy 0.146937 Eh
Sum of electronic and zero-point Energies -365.750600 Eh
Sum of electronic and thermal Energies -365.740005 Eh
Sum of electronic and thermal Enthalpies -365.739061 Eh
Sum of electronic and thermal Free Energies -365.786876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4643 3.7259 -0.9353 4.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7009 -54.7674 -50.5125 0.3268 0.1348 0.8477

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