GENERAL INFO

Title: 000098113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62137
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: -518.114707535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 1.4642 -1.2120 2.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8153 -71.6930 -71.7245 -0.1732 -1.5723 5.0085

JOB |

Energies

Energy Value Units
SCF Done: -518.114691478 Eh
Zero-point correction 0.208898 Eh
Thermal correction to Energy 0.219758 Eh
Thermal correction to Enthalpy 0.220702 Eh
Thermal correction to Gibbs Free Energy 0.171389 Eh
Sum of electronic and zero-point Energies -517.905793 Eh
Sum of electronic and thermal Energies -517.894934 Eh
Sum of electronic and thermal Enthalpies -517.893990 Eh
Sum of electronic and thermal Free Energies -517.943303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3662 1.9258 -0.0856 2.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1391 -76.6838 -66.8446 -0.9195 -1.1663 -0.6135

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