GENERAL INFO

Title: 000273498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170525
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: -480.092899087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7576 -2.8061 0.2429 8.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1011 -63.2337 -65.5421 -10.1940 0.7257 0.0710

JOB |

Energies

Energy Value Units
SCF Done: -480.092903389 Eh
Zero-point correction 0.204406 Eh
Thermal correction to Energy 0.214603 Eh
Thermal correction to Enthalpy 0.215547 Eh
Thermal correction to Gibbs Free Energy 0.168158 Eh
Sum of electronic and zero-point Energies -479.888497 Eh
Sum of electronic and thermal Energies -479.878300 Eh
Sum of electronic and thermal Enthalpies -479.877356 Eh
Sum of electronic and thermal Free Energies -479.924745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7486 2.8354 0.1810 8.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2845 -63.4449 -65.5325 -10.6783 -0.5523 -0.0223

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