GENERAL INFO

Title: 000200281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120245
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: -518.132028642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1007 -1.6878 -1.2867 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0438 -71.1550 -69.6842 4.5458 5.5505 -3.0276

JOB |

Energies

Energy Value Units
SCF Done: -518.131942533 Eh
Zero-point correction 0.210134 Eh
Thermal correction to Energy 0.220714 Eh
Thermal correction to Enthalpy 0.221658 Eh
Thermal correction to Gibbs Free Energy 0.173449 Eh
Sum of electronic and zero-point Energies -517.921808 Eh
Sum of electronic and thermal Energies -517.911229 Eh
Sum of electronic and thermal Enthalpies -517.910284 Eh
Sum of electronic and thermal Free Energies -517.958494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 -0.3956 -2.1372 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1650 -67.4398 -73.8909 -0.4278 6.7600 -1.0743

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