GENERAL INFO

Title: 000227723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142953
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: -632.560479238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0212 0.1748 0.4095 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6686 -98.6364 -79.0580 3.2152 1.7143 2.1333

JOB |

Energies

Energy Value Units
SCF Done: -632.560494441 Eh
Zero-point correction 0.242054 Eh
Thermal correction to Energy 0.255201 Eh
Thermal correction to Enthalpy 0.256146 Eh
Thermal correction to Gibbs Free Energy 0.201195 Eh
Sum of electronic and zero-point Energies -632.318441 Eh
Sum of electronic and thermal Energies -632.305293 Eh
Sum of electronic and thermal Enthalpies -632.304349 Eh
Sum of electronic and thermal Free Energies -632.359300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0226 -0.1006 0.4232 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8708 -98.7741 -78.8490 3.3982 -2.1204 -0.0481

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