GENERAL INFO

Title: 000299835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187755
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: -633.698076479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7785 -1.1142 -0.9629 3.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2597 -78.5086 -82.4664 -6.7760 -3.7597 -0.8874

JOB |

Energies

Energy Value Units
SCF Done: -633.698138241 Eh
Zero-point correction 0.262322 Eh
Thermal correction to Energy 0.277470 Eh
Thermal correction to Enthalpy 0.278414 Eh
Thermal correction to Gibbs Free Energy 0.218553 Eh
Sum of electronic and zero-point Energies -633.435816 Eh
Sum of electronic and thermal Energies -633.420669 Eh
Sum of electronic and thermal Enthalpies -633.419724 Eh
Sum of electronic and thermal Free Energies -633.479585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8636 -0.5253 -1.1891 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5309 -77.7464 -81.9295 -3.2728 -4.6696 1.3348

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