GENERAL INFO

Title: 000080892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50341
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: -515.965984175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9124 -3.1240 -0.4180 4.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4864 -59.8305 -66.9254 -10.4813 1.6010 1.0942

JOB |

Energies

Energy Value Units
SCF Done: -515.965979737 Eh
Zero-point correction 0.177849 Eh
Thermal correction to Energy 0.189246 Eh
Thermal correction to Enthalpy 0.190190 Eh
Thermal correction to Gibbs Free Energy 0.140359 Eh
Sum of electronic and zero-point Energies -515.788131 Eh
Sum of electronic and thermal Energies -515.776734 Eh
Sum of electronic and thermal Enthalpies -515.775790 Eh
Sum of electronic and thermal Free Energies -515.825621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9045 -3.1233 0.4740 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6953 -60.1575 -66.8187 10.2030 1.3877 -1.6508

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