GENERAL INFO

Title: 000031979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -555.034769233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -3.6021 0.0695 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6110 -73.2396 -80.0096 -7.9713 -0.6969 0.6858

JOB |

Energies

Energy Value Units
SCF Done: -555.034826379 Eh
Zero-point correction 0.191608 Eh
Thermal correction to Energy 0.203067 Eh
Thermal correction to Enthalpy 0.204012 Eh
Thermal correction to Gibbs Free Energy 0.154497 Eh
Sum of electronic and zero-point Energies -554.843218 Eh
Sum of electronic and thermal Energies -554.831759 Eh
Sum of electronic and thermal Enthalpies -554.830815 Eh
Sum of electronic and thermal Free Energies -554.880329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1676 3.5991 -0.0043 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1799 -72.8032 -80.0355 -7.9986 0.0127 0.0139

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