GENERAL INFO

Title: 000191925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.513765347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 1.5552 -4.0694 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3745 -50.3543 -58.6259 -2.8575 1.7909 -6.5502

JOB |

Energies

Energy Value Units
SCF Done: -439.513763796 Eh
Zero-point correction 0.146497 Eh
Thermal correction to Energy 0.157869 Eh
Thermal correction to Enthalpy 0.158813 Eh
Thermal correction to Gibbs Free Energy 0.108650 Eh
Sum of electronic and zero-point Energies -439.367267 Eh
Sum of electronic and thermal Energies -439.355895 Eh
Sum of electronic and thermal Enthalpies -439.354951 Eh
Sum of electronic and thermal Free Energies -439.405113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 1.5860 -4.0590 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1685 -50.5935 -59.2018 -3.2052 1.9253 -5.9991

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