GENERAL INFO

Title: 000004581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4842
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: -515.978431509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1031 2.3619 -3.8352 4.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9403 -60.4924 -69.8149 4.5956 5.4319 -1.7758

JOB |

Energies

Energy Value Units
SCF Done: -515.978390292 Eh
Zero-point correction 0.178692 Eh
Thermal correction to Energy 0.189446 Eh
Thermal correction to Enthalpy 0.190391 Eh
Thermal correction to Gibbs Free Energy 0.141907 Eh
Sum of electronic and zero-point Energies -515.799698 Eh
Sum of electronic and thermal Energies -515.788944 Eh
Sum of electronic and thermal Enthalpies -515.788000 Eh
Sum of electronic and thermal Free Energies -515.836483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1857 -4.1719 1.5899 4.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4249 -62.0671 -68.2313 -1.0738 -6.6705 4.2454

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