GENERAL INFO

Title: 000282169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191471
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: -480.063932755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6405 2.0841 -1.5779 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3216 -60.1175 -64.5150 6.2809 -6.2572 -0.5845

JOB |

Energies

Energy Value Units
SCF Done: -480.063932454 Eh
Zero-point correction 0.204270 Eh
Thermal correction to Energy 0.214038 Eh
Thermal correction to Enthalpy 0.214982 Eh
Thermal correction to Gibbs Free Energy 0.169697 Eh
Sum of electronic and zero-point Energies -479.859662 Eh
Sum of electronic and thermal Energies -479.849894 Eh
Sum of electronic and thermal Enthalpies -479.848950 Eh
Sum of electronic and thermal Free Energies -479.894235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6627 2.0928 1.5139 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6084 -60.1449 -64.3655 -6.3709 -6.0057 0.6235

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