GENERAL INFO

Title: 000250478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156152
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: -672.986620191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5642 -5.3993 1.7464 5.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2348 -106.3891 -91.7603 -0.6057 -1.8210 4.1386

JOB |

Energies

Energy Value Units
SCF Done: -672.986547127 Eh
Zero-point correction 0.289538 Eh
Thermal correction to Energy 0.305915 Eh
Thermal correction to Enthalpy 0.306859 Eh
Thermal correction to Gibbs Free Energy 0.244149 Eh
Sum of electronic and zero-point Energies -672.697009 Eh
Sum of electronic and thermal Energies -672.680633 Eh
Sum of electronic and thermal Enthalpies -672.679688 Eh
Sum of electronic and thermal Free Energies -672.742398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4972 -5.3996 -1.8034 5.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2467 -106.8971 -92.2486 0.4823 -1.3585 -4.8119

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