GENERAL INFO

Title: 000050165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33024
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: -440.798061674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1852 -0.5448 0.7281 0.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1874 -51.8467 -64.0705 -0.6191 4.1026 1.9489

JOB |

Energies

Energy Value Units
SCF Done: -440.798050197 Eh
Zero-point correction 0.171975 Eh
Thermal correction to Energy 0.182918 Eh
Thermal correction to Enthalpy 0.183862 Eh
Thermal correction to Gibbs Free Energy 0.133183 Eh
Sum of electronic and zero-point Energies -440.626075 Eh
Sum of electronic and thermal Energies -440.615132 Eh
Sum of electronic and thermal Enthalpies -440.614188 Eh
Sum of electronic and thermal Free Energies -440.664867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 -0.5520 0.7228 0.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1032 -51.8609 -64.2261 -0.5741 3.9218 1.9547

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