GENERAL INFO

Title: 000295221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.431154418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0928 -4.2435 -0.3837 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6754 -74.3985 -81.5776 -7.3880 0.0836 -0.5249

JOB |

Energies

Energy Value Units
SCF Done: -557.431156222 Eh
Zero-point correction 0.235549 Eh
Thermal correction to Energy 0.249126 Eh
Thermal correction to Enthalpy 0.250070 Eh
Thermal correction to Gibbs Free Energy 0.195022 Eh
Sum of electronic and zero-point Energies -557.195608 Eh
Sum of electronic and thermal Energies -557.182030 Eh
Sum of electronic and thermal Enthalpies -557.181086 Eh
Sum of electronic and thermal Free Energies -557.236134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 -4.2665 -0.0638 4.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3824 -75.1311 -81.4331 7.0391 0.7544 0.8172

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