GENERAL INFO

Title: 000208196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122244
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: -554.994929623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 -1.3310 -1.4780 2.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8795 -73.4127 -77.1201 0.1241 0.5010 4.8740

JOB |

Energies

Energy Value Units
SCF Done: -554.994938569 Eh
Zero-point correction 0.191792 Eh
Thermal correction to Energy 0.202986 Eh
Thermal correction to Enthalpy 0.203930 Eh
Thermal correction to Gibbs Free Energy 0.153733 Eh
Sum of electronic and zero-point Energies -554.803147 Eh
Sum of electronic and thermal Energies -554.791952 Eh
Sum of electronic and thermal Enthalpies -554.791008 Eh
Sum of electronic and thermal Free Energies -554.841205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6357 1.8750 0.4000 2.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1167 -69.9307 -80.2934 -0.8194 -0.1642 0.1174

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