GENERAL INFO

Title: 000122286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2
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: -515.980110197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6075 3.2033 2.2413 3.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5659 -59.2313 -69.0048 1.1278 4.0954 -2.5898

JOB |

Energies

Energy Value Units
SCF Done: -515.980060035 Eh
Zero-point correction 0.179104 Eh
Thermal correction to Energy 0.189715 Eh
Thermal correction to Enthalpy 0.190659 Eh
Thermal correction to Gibbs Free Energy 0.143061 Eh
Sum of electronic and zero-point Energies -515.800956 Eh
Sum of electronic and thermal Energies -515.790345 Eh
Sum of electronic and thermal Enthalpies -515.789401 Eh
Sum of electronic and thermal Free Energies -515.836999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6684 3.3940 1.9213 3.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7607 -60.0569 -68.4382 0.7828 3.7312 -3.6994

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