GENERAL INFO

Title: 000209070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123102
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: -518.133123362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5436 0.2676 -0.3353 0.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4921 -62.7620 -72.9509 7.4116 -2.0114 1.4874

JOB |

Energies

Energy Value Units
SCF Done: -518.133081822 Eh
Zero-point correction 0.210420 Eh
Thermal correction to Energy 0.221159 Eh
Thermal correction to Enthalpy 0.222103 Eh
Thermal correction to Gibbs Free Energy 0.174019 Eh
Sum of electronic and zero-point Energies -517.922662 Eh
Sum of electronic and thermal Energies -517.911923 Eh
Sum of electronic and thermal Enthalpies -517.910979 Eh
Sum of electronic and thermal Free Energies -517.959063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5575 -0.2182 -0.3483 0.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9643 -64.7608 -72.5882 7.6915 1.7596 -1.8137

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