GENERAL INFO

Title: 000081836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.720173479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2816 2.0720 0.1629 5.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7869 -61.1131 -65.8445 4.8548 -0.2849 -0.7372

JOB |

Energies

Energy Value Units
SCF Done: -514.720164004 Eh
Zero-point correction 0.155475 Eh
Thermal correction to Energy 0.164658 Eh
Thermal correction to Enthalpy 0.165602 Eh
Thermal correction to Gibbs Free Energy 0.120617 Eh
Sum of electronic and zero-point Energies -514.564689 Eh
Sum of electronic and thermal Energies -514.555506 Eh
Sum of electronic and thermal Enthalpies -514.554562 Eh
Sum of electronic and thermal Free Energies -514.599547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2011 2.2645 -0.1925 5.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9410 -61.2340 -65.8447 -5.0692 -0.3382 0.6705

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