GENERAL INFO

Title: 000220423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133449
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: -480.089423809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7255 -1.6225 -1.7458 2.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4688 -56.9456 -72.6398 1.1188 -10.4786 -1.8031

JOB |

Energies

Energy Value Units
SCF Done: -480.089431461 Eh
Zero-point correction 0.202560 Eh
Thermal correction to Energy 0.214090 Eh
Thermal correction to Enthalpy 0.215034 Eh
Thermal correction to Gibbs Free Energy 0.164856 Eh
Sum of electronic and zero-point Energies -479.886871 Eh
Sum of electronic and thermal Energies -479.875342 Eh
Sum of electronic and thermal Enthalpies -479.874397 Eh
Sum of electronic and thermal Free Energies -479.924575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7858 1.3447 1.9135 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1429 -56.6810 -73.0131 -2.6932 9.7652 -0.2626

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