GENERAL INFO

Title: 000103759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.212039564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3982 5.0441 0.0538 5.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4443 -76.1862 -79.6923 -6.5064 0.1951 0.4876

JOB |

Energies

Energy Value Units
SCF Done: -556.212045312 Eh
Zero-point correction 0.214925 Eh
Thermal correction to Energy 0.226660 Eh
Thermal correction to Enthalpy 0.227605 Eh
Thermal correction to Gibbs Free Energy 0.177599 Eh
Sum of electronic and zero-point Energies -555.997120 Eh
Sum of electronic and thermal Energies -555.985385 Eh
Sum of electronic and thermal Enthalpies -555.984441 Eh
Sum of electronic and thermal Free Energies -556.034446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6347 5.0198 0.0290 5.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9439 -76.2230 -79.6937 -6.2841 0.3236 0.3842

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