GENERAL INFO

Title: 000109132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -480.084775847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9447 -0.6091 -0.2405 3.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5615 -59.0935 -68.0100 1.7382 -6.3907 2.2906

JOB |

Energies

Energy Value Units
SCF Done: -480.084803366 Eh
Zero-point correction 0.201255 Eh
Thermal correction to Energy 0.212132 Eh
Thermal correction to Enthalpy 0.213076 Eh
Thermal correction to Gibbs Free Energy 0.163186 Eh
Sum of electronic and zero-point Energies -479.883549 Eh
Sum of electronic and thermal Energies -479.872671 Eh
Sum of electronic and thermal Enthalpies -479.871727 Eh
Sum of electronic and thermal Free Energies -479.921617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9745 -0.4732 0.1702 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4525 -58.6581 -68.6916 -1.6915 -6.5795 -1.0391

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