GENERAL INFO

Title: 000076316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48880
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: -515.972923053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2242 -2.9904 -0.0013 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6148 -53.8896 -70.2656 -7.8894 0.0028 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -515.972918756 Eh
Zero-point correction 0.176575 Eh
Thermal correction to Energy 0.188557 Eh
Thermal correction to Enthalpy 0.189501 Eh
Thermal correction to Gibbs Free Energy 0.139759 Eh
Sum of electronic and zero-point Energies -515.796344 Eh
Sum of electronic and thermal Energies -515.784362 Eh
Sum of electronic and thermal Enthalpies -515.783417 Eh
Sum of electronic and thermal Free Energies -515.833160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1337 3.0258 -0.0013 3.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0905 -54.4328 -70.2653 -7.7505 -0.0024 -0.0093

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