GENERAL INFO

Title: 000250279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO
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: -556.170823173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8590 -2.3428 -2.6526 3.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5238 -76.5973 -82.5211 -2.4845 -0.1424 -4.0058

JOB |

Energies

Energy Value Units
SCF Done: -556.170869426 Eh
Zero-point correction 0.212186 Eh
Thermal correction to Energy 0.224759 Eh
Thermal correction to Enthalpy 0.225703 Eh
Thermal correction to Gibbs Free Energy 0.173094 Eh
Sum of electronic and zero-point Energies -555.958683 Eh
Sum of electronic and thermal Energies -555.946110 Eh
Sum of electronic and thermal Enthalpies -555.945166 Eh
Sum of electronic and thermal Free Energies -555.997775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8287 -2.8636 2.0920 3.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5284 -78.4361 -79.6077 1.7818 -0.6448 4.0433

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