GENERAL INFO

Title: 000238431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145515
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: -557.394455860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0534 -0.5324 -2.4907 4.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5992 -71.6304 -80.5716 2.2060 -4.0455 -2.4033

JOB |

Energies

Energy Value Units
SCF Done: -557.394460114 Eh
Zero-point correction 0.234626 Eh
Thermal correction to Energy 0.248005 Eh
Thermal correction to Enthalpy 0.248949 Eh
Thermal correction to Gibbs Free Energy 0.193216 Eh
Sum of electronic and zero-point Energies -557.159834 Eh
Sum of electronic and thermal Energies -557.146455 Eh
Sum of electronic and thermal Enthalpies -557.145511 Eh
Sum of electronic and thermal Free Energies -557.201244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0521 -0.6877 2.4546 4.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4696 -71.6753 -80.7747 -1.9107 -3.9464 2.8065

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