GENERAL INFO

Title: 000068819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2
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: -672.973905371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6888 -0.7182 1.6393 4.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1679 -90.2105 -91.2040 -4.2549 12.4729 0.8952

JOB |

Energies

Energy Value Units
SCF Done: -672.973892961 Eh
Zero-point correction 0.289751 Eh
Thermal correction to Energy 0.305833 Eh
Thermal correction to Enthalpy 0.306777 Eh
Thermal correction to Gibbs Free Energy 0.245384 Eh
Sum of electronic and zero-point Energies -672.684142 Eh
Sum of electronic and thermal Energies -672.668060 Eh
Sum of electronic and thermal Enthalpies -672.667116 Eh
Sum of electronic and thermal Free Energies -672.728509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6030 1.9193 -0.3789 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3544 -92.7314 -89.9001 12.5573 -3.0571 0.6188

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