GENERAL INFO

Title: 000100300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81628
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: -439.562138854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4153 -0.0155 0.0171 2.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7482 -49.1416 -63.1584 -0.0458 1.1148 0.0976

JOB |

Energies

Energy Value Units
SCF Done: -439.562127108 Eh
Zero-point correction 0.148186 Eh
Thermal correction to Energy 0.157563 Eh
Thermal correction to Enthalpy 0.158507 Eh
Thermal correction to Gibbs Free Energy 0.113774 Eh
Sum of electronic and zero-point Energies -439.413941 Eh
Sum of electronic and thermal Energies -439.404564 Eh
Sum of electronic and thermal Enthalpies -439.403620 Eh
Sum of electronic and thermal Free Energies -439.448353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2904 -0.7635 0.0711 2.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2338 -50.4013 -63.2073 3.7377 -1.0701 0.2360

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