GENERAL INFO

Title: 000142435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76386
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: -515.971869103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3883 4.8268 0.6305 7.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1571 -61.6864 -67.1725 -15.8893 -3.3802 -0.2674

JOB |

Energies

Energy Value Units
SCF Done: -515.971882437 Eh
Zero-point correction 0.177487 Eh
Thermal correction to Energy 0.188046 Eh
Thermal correction to Enthalpy 0.188990 Eh
Thermal correction to Gibbs Free Energy 0.141656 Eh
Sum of electronic and zero-point Energies -515.794395 Eh
Sum of electronic and thermal Energies -515.783837 Eh
Sum of electronic and thermal Enthalpies -515.782892 Eh
Sum of electronic and thermal Free Energies -515.830227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0950 -6.9527 -0.0029 7.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0997 -79.4789 -67.0136 9.6347 0.0064 0.0096

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