GENERAL INFO

Title: 000232276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139288
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: -557.421874704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5521 -3.0008 0.0064 3.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8949 -85.5881 -82.1023 -0.3947 -0.0017 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -557.421855990 Eh
Zero-point correction 0.235142 Eh
Thermal correction to Energy 0.248695 Eh
Thermal correction to Enthalpy 0.249640 Eh
Thermal correction to Gibbs Free Energy 0.195035 Eh
Sum of electronic and zero-point Energies -557.186714 Eh
Sum of electronic and thermal Energies -557.173161 Eh
Sum of electronic and thermal Enthalpies -557.172216 Eh
Sum of electronic and thermal Free Energies -557.226821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6732 -2.8932 0.0051 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7704 -85.2458 -82.1025 -1.2175 -0.0027 0.0222

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