GENERAL INFO

Title: 000278366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177034
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: -672.943083706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4300 -3.2030 2.1288 5.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2527 -87.7817 -91.0712 -12.3403 7.5972 -0.5492

JOB |

Energies

Energy Value Units
SCF Done: -672.943062303 Eh
Zero-point correction 0.284654 Eh
Thermal correction to Energy 0.303428 Eh
Thermal correction to Enthalpy 0.304372 Eh
Thermal correction to Gibbs Free Energy 0.235594 Eh
Sum of electronic and zero-point Energies -672.658408 Eh
Sum of electronic and thermal Energies -672.639634 Eh
Sum of electronic and thermal Enthalpies -672.638690 Eh
Sum of electronic and thermal Free Energies -672.707468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3423 3.5333 1.7532 5.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8359 -89.1294 -91.1576 -14.5585 -6.3198 -0.2087

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