GENERAL INFO

Title: 000110591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -592.084108013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2383 -0.3447 1.2389 1.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8813 -65.9523 -78.6036 -2.3225 -0.4801 1.6148

JOB |

Energies

Energy Value Units
SCF Done: -592.084121663 Eh
Zero-point correction 0.187163 Eh
Thermal correction to Energy 0.200261 Eh
Thermal correction to Enthalpy 0.201205 Eh
Thermal correction to Gibbs Free Energy 0.146847 Eh
Sum of electronic and zero-point Energies -591.896959 Eh
Sum of electronic and thermal Energies -591.883861 Eh
Sum of electronic and thermal Enthalpies -591.882917 Eh
Sum of electronic and thermal Free Energies -591.937275 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4339 -0.1040 1.2297 1.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5393 -67.3696 -78.9267 0.0152 -2.0168 0.5154

Report data Creative Commons License
This HTML file Creative Commons License