GENERAL INFO

Title: 000064816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.407808472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8284 4.0793 -0.0246 4.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8296 -83.8921 -72.9545 8.9716 -0.0492 0.0766

JOB |

Energies

Energy Value Units
SCF Done: -557.407804594 Eh
Zero-point correction 0.235301 Eh
Thermal correction to Energy 0.248993 Eh
Thermal correction to Enthalpy 0.249937 Eh
Thermal correction to Gibbs Free Energy 0.192047 Eh
Sum of electronic and zero-point Energies -557.172503 Eh
Sum of electronic and thermal Energies -557.158811 Eh
Sum of electronic and thermal Enthalpies -557.157867 Eh
Sum of electronic and thermal Free Energies -557.215758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 4.0656 0.0032 4.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8830 -84.4838 -72.9540 -7.9302 -0.0017 -0.0172

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