GENERAL INFO

Title: 000273039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2
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: -634.925332615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4765 1.4807 -0.1497 1.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1470 -84.3893 -88.6935 5.1065 -2.6234 3.5242

JOB |

Energies

Energy Value Units
SCF Done: -634.925110091 Eh
Zero-point correction 0.287473 Eh
Thermal correction to Energy 0.301649 Eh
Thermal correction to Enthalpy 0.302593 Eh
Thermal correction to Gibbs Free Energy 0.246167 Eh
Sum of electronic and zero-point Energies -634.637637 Eh
Sum of electronic and thermal Energies -634.623461 Eh
Sum of electronic and thermal Enthalpies -634.622517 Eh
Sum of electronic and thermal Free Energies -634.678944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4477 1.4954 0.0789 1.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9136 -85.8816 -87.5379 5.2417 -1.6447 4.0041

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