GENERAL INFO

Title: 000253179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.721462110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0474 2.3800 -0.0024 2.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7115 -100.8366 -83.4029 -4.2959 0.0127 0.0460

JOB |

Energies

Energy Value Units
SCF Done: -633.721462944 Eh
Zero-point correction 0.256432 Eh
Thermal correction to Energy 0.273541 Eh
Thermal correction to Enthalpy 0.274485 Eh
Thermal correction to Gibbs Free Energy 0.211177 Eh
Sum of electronic and zero-point Energies -633.465031 Eh
Sum of electronic and thermal Energies -633.447922 Eh
Sum of electronic and thermal Enthalpies -633.446978 Eh
Sum of electronic and thermal Free Energies -633.510286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0639 -2.3797 0.0038 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6492 -101.3961 -83.4027 -4.1084 0.0014 0.0020

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