GENERAL INFO

Title: 000220424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.091150006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5971 -1.2536 0.2986 3.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4770 -59.2017 -69.0622 6.2632 7.7370 -2.2454

JOB |

Energies

Energy Value Units
SCF Done: -480.091148787 Eh
Zero-point correction 0.202407 Eh
Thermal correction to Energy 0.214054 Eh
Thermal correction to Enthalpy 0.214999 Eh
Thermal correction to Gibbs Free Energy 0.163891 Eh
Sum of electronic and zero-point Energies -479.888742 Eh
Sum of electronic and thermal Energies -479.877094 Eh
Sum of electronic and thermal Enthalpies -479.876150 Eh
Sum of electronic and thermal Free Energies -479.927258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5977 1.2351 -0.3627 3.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4689 -59.5474 -68.8184 -6.5924 -7.2708 -2.8332

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