GENERAL INFO

Title: 000212999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125074
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: -633.724062953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7552 3.1157 0.4826 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4018 -92.0129 -84.8683 -7.9780 2.5021 3.0801

JOB |

Energies

Energy Value Units
SCF Done: -633.724050403 Eh
Zero-point correction 0.262802 Eh
Thermal correction to Energy 0.277787 Eh
Thermal correction to Enthalpy 0.278731 Eh
Thermal correction to Gibbs Free Energy 0.221656 Eh
Sum of electronic and zero-point Energies -633.461248 Eh
Sum of electronic and thermal Energies -633.446264 Eh
Sum of electronic and thermal Enthalpies -633.445320 Eh
Sum of electronic and thermal Free Energies -633.502394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8974 3.0135 -0.5823 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7010 -88.4673 -87.5694 -7.5435 5.1983 4.3363

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