GENERAL INFO

Title: 000280251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.507946253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8896 -0.8371 0.0991 1.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6064 -85.2814 -84.0284 -0.7339 -0.1619 0.5185

JOB |

Energies

Energy Value Units
SCF Done: -632.507901903 Eh
Zero-point correction 0.239372 Eh
Thermal correction to Energy 0.252592 Eh
Thermal correction to Enthalpy 0.253536 Eh
Thermal correction to Gibbs Free Energy 0.198285 Eh
Sum of electronic and zero-point Energies -632.268530 Eh
Sum of electronic and thermal Energies -632.255310 Eh
Sum of electronic and thermal Enthalpies -632.254366 Eh
Sum of electronic and thermal Free Energies -632.309617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8779 -0.7797 0.3507 1.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7883 -85.5043 -83.9194 0.4345 -0.6482 0.3733

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