GENERAL INFO

Title: 000269319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163688
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: -633.718202088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8983 -2.9734 -1.0835 3.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8841 -97.9251 -85.4391 4.0673 -1.1094 -5.5814

JOB |

Energies

Energy Value Units
SCF Done: -633.718205839 Eh
Zero-point correction 0.257429 Eh
Thermal correction to Energy 0.274462 Eh
Thermal correction to Enthalpy 0.275407 Eh
Thermal correction to Gibbs Free Energy 0.211193 Eh
Sum of electronic and zero-point Energies -633.460777 Eh
Sum of electronic and thermal Energies -633.443743 Eh
Sum of electronic and thermal Enthalpies -633.442799 Eh
Sum of electronic and thermal Free Energies -633.507013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8272 -3.0461 0.9269 3.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2073 -98.4551 -84.4524 -4.7312 -1.2710 4.3948

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