GENERAL INFO

Title: 000121583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.803453855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2298 3.4905 3.6183 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5366 -89.0985 -97.7374 1.3221 -3.4929 -6.4289

JOB |

Energies

Energy Value Units
SCF Done: -671.803422156 Eh
Zero-point correction 0.267898 Eh
Thermal correction to Energy 0.283464 Eh
Thermal correction to Enthalpy 0.284408 Eh
Thermal correction to Gibbs Free Energy 0.224073 Eh
Sum of electronic and zero-point Energies -671.535524 Eh
Sum of electronic and thermal Energies -671.519958 Eh
Sum of electronic and thermal Enthalpies -671.519014 Eh
Sum of electronic and thermal Free Energies -671.579349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 -5.4189 -0.1410 5.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3128 -98.5330 -86.0396 0.5837 2.7459 4.2397

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