GENERAL INFO

Title: 000239610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153821
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: -632.508095682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1721 5.3483 0.2722 5.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5537 -96.0691 -81.4232 2.6515 -3.2845 -0.9217

JOB |

Energies

Energy Value Units
SCF Done: -632.508128241 Eh
Zero-point correction 0.238632 Eh
Thermal correction to Energy 0.253290 Eh
Thermal correction to Enthalpy 0.254235 Eh
Thermal correction to Gibbs Free Energy 0.195169 Eh
Sum of electronic and zero-point Energies -632.269496 Eh
Sum of electronic and thermal Energies -632.254838 Eh
Sum of electronic and thermal Enthalpies -632.253894 Eh
Sum of electronic and thermal Free Energies -632.312959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0686 -4.7990 2.4256 5.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4948 -94.6973 -85.7897 -0.7672 3.1491 7.2483

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