GENERAL INFO

Title: 000114681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.843147474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5655 -0.1018 -0.1010 0.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8720 -63.5177 -61.9865 4.1251 2.2781 -0.0952

JOB |

Energies

Energy Value Units
SCF Done: -440.843145722 Eh
Zero-point correction 0.172526 Eh
Thermal correction to Energy 0.182965 Eh
Thermal correction to Enthalpy 0.183909 Eh
Thermal correction to Gibbs Free Energy 0.136052 Eh
Sum of electronic and zero-point Energies -440.670620 Eh
Sum of electronic and thermal Energies -440.660181 Eh
Sum of electronic and thermal Enthalpies -440.659237 Eh
Sum of electronic and thermal Free Energies -440.707094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5682 0.0995 0.0875 0.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1045 -63.4438 -61.8955 -4.2663 -2.4683 0.0425

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