GENERAL INFO

Title: 000075452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.819416809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8930 -1.3149 -0.4456 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7846 -53.5857 -61.0485 -7.4502 0.4623 -0.4273

JOB |

Energies

Energy Value Units
SCF Done: -440.819412999 Eh
Zero-point correction 0.174313 Eh
Thermal correction to Energy 0.184457 Eh
Thermal correction to Enthalpy 0.185401 Eh
Thermal correction to Gibbs Free Energy 0.138196 Eh
Sum of electronic and zero-point Energies -440.645100 Eh
Sum of electronic and thermal Energies -440.634956 Eh
Sum of electronic and thermal Enthalpies -440.634012 Eh
Sum of electronic and thermal Free Energies -440.681217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9187 -1.2342 0.5538 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4754 -54.0368 -61.1038 7.5589 -0.0227 -0.1092

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