GENERAL INFO

Title: 000249790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.986714445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0230 0.7602 -3.6780 6.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4636 -88.3598 -94.5230 -5.8614 13.4880 0.6001

JOB |

Energies

Energy Value Units
SCF Done: -672.986747777 Eh
Zero-point correction 0.289541 Eh
Thermal correction to Energy 0.305973 Eh
Thermal correction to Enthalpy 0.306917 Eh
Thermal correction to Gibbs Free Energy 0.244236 Eh
Sum of electronic and zero-point Energies -672.697207 Eh
Sum of electronic and thermal Energies -672.680775 Eh
Sum of electronic and thermal Enthalpies -672.679830 Eh
Sum of electronic and thermal Free Energies -672.742512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9032 0.3540 3.8946 6.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9880 -88.1368 -95.8451 4.8702 14.9618 -0.3045

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