GENERAL INFO

Title: 000042684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.320902692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2976 -0.7245 0.4160 0.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1816 -83.2977 -81.6013 3.7049 -1.2833 0.7025

JOB |

Energies

Energy Value Units
SCF Done: -631.320906088 Eh
Zero-point correction 0.219682 Eh
Thermal correction to Energy 0.230974 Eh
Thermal correction to Enthalpy 0.231919 Eh
Thermal correction to Gibbs Free Energy 0.182659 Eh
Sum of electronic and zero-point Energies -631.101225 Eh
Sum of electronic and thermal Energies -631.089932 Eh
Sum of electronic and thermal Enthalpies -631.088987 Eh
Sum of electronic and thermal Free Energies -631.138247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2896 -0.7269 0.4175 0.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0681 -83.3879 -81.6117 3.6103 -1.2448 0.7344

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