GENERAL INFO

Title: 000242515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO
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: -364.620397828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7118 1.8513 0.6436 2.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6017 -50.7593 -49.3486 3.4902 -2.4028 2.7763

JOB |

Energies

Energy Value Units
SCF Done: -364.620383000 Eh
Zero-point correction 0.160347 Eh
Thermal correction to Energy 0.169125 Eh
Thermal correction to Enthalpy 0.170069 Eh
Thermal correction to Gibbs Free Energy 0.126459 Eh
Sum of electronic and zero-point Energies -364.460036 Eh
Sum of electronic and thermal Energies -364.451258 Eh
Sum of electronic and thermal Enthalpies -364.450314 Eh
Sum of electronic and thermal Free Energies -364.493924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6637 -1.9107 -0.5068 2.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6247 -50.2310 -49.8031 -3.6555 2.6691 2.7448

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