GENERAL INFO

Title: 000227821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142875
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: -556.139339386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2978 0.1727 -0.8183 0.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9835 -79.1230 -68.3200 0.2678 0.2436 1.8560

JOB |

Energies

Energy Value Units
SCF Done: -556.139321433 Eh
Zero-point correction 0.211179 Eh
Thermal correction to Energy 0.224176 Eh
Thermal correction to Enthalpy 0.225120 Eh
Thermal correction to Gibbs Free Energy 0.171075 Eh
Sum of electronic and zero-point Energies -555.928143 Eh
Sum of electronic and thermal Energies -555.915146 Eh
Sum of electronic and thermal Enthalpies -555.914201 Eh
Sum of electronic and thermal Free Energies -555.968246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3240 0.7984 0.2149 0.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9732 -68.0217 -79.2257 0.0788 0.6089 -1.5902

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