GENERAL INFO

Title: 000022495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.172327455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9063 5.7396 -0.1558 6.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9711 -72.7728 -72.3998 -3.8680 0.4162 -0.3060

JOB |

Energies

Energy Value Units
SCF Done: -518.172298891 Eh
Zero-point correction 0.208575 Eh
Thermal correction to Energy 0.219554 Eh
Thermal correction to Enthalpy 0.220498 Eh
Thermal correction to Gibbs Free Energy 0.172020 Eh
Sum of electronic and zero-point Energies -517.963723 Eh
Sum of electronic and thermal Energies -517.952745 Eh
Sum of electronic and thermal Enthalpies -517.951801 Eh
Sum of electronic and thermal Free Energies -518.000279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6779 -5.8106 -0.1540 6.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7455 -73.1752 -72.4000 -3.5982 -0.4078 0.3075

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