GENERAL INFO

Title: 000282174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191463
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: -480.095353331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6517 0.1451 1.4591 3.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1614 -60.3898 -68.9616 -7.1271 -3.9626 -2.5326

JOB |

Energies

Energy Value Units
SCF Done: -480.095358675 Eh
Zero-point correction 0.200913 Eh
Thermal correction to Energy 0.212488 Eh
Thermal correction to Enthalpy 0.213432 Eh
Thermal correction to Gibbs Free Energy 0.164314 Eh
Sum of electronic and zero-point Energies -479.894446 Eh
Sum of electronic and thermal Energies -479.882871 Eh
Sum of electronic and thermal Enthalpies -479.881927 Eh
Sum of electronic and thermal Free Energies -479.931045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6409 0.2179 1.4766 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7310 -60.6997 -69.0720 -7.3110 -4.0157 -2.4975

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