GENERAL INFO

Title: 000112058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88223
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: -440.841716229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8875 3.0530 0.4385 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8284 -52.0300 -65.9150 0.8311 -0.2009 -2.7873

JOB |

Energies

Energy Value Units
SCF Done: -440.841694206 Eh
Zero-point correction 0.173827 Eh
Thermal correction to Energy 0.183909 Eh
Thermal correction to Enthalpy 0.184854 Eh
Thermal correction to Gibbs Free Energy 0.139240 Eh
Sum of electronic and zero-point Energies -440.667867 Eh
Sum of electronic and thermal Energies -440.657785 Eh
Sum of electronic and thermal Enthalpies -440.656841 Eh
Sum of electronic and thermal Free Energies -440.702454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8676 3.0913 0.1738 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3739 -52.7387 -65.3583 0.3395 -0.3809 -3.9916

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