GENERAL INFO

Title: 000213452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.144082118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4757 0.7489 -3.8462 7.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1192 -78.1445 -81.8722 6.7986 3.2332 -2.7855

JOB |

Energies

Energy Value Units
SCF Done: -672.144029227 Eh
Zero-point correction 0.282104 Eh
Thermal correction to Energy 0.297335 Eh
Thermal correction to Enthalpy 0.298279 Eh
Thermal correction to Gibbs Free Energy 0.239828 Eh
Sum of electronic and zero-point Energies -671.861925 Eh
Sum of electronic and thermal Energies -671.846694 Eh
Sum of electronic and thermal Enthalpies -671.845750 Eh
Sum of electronic and thermal Free Energies -671.904201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2117 3.7441 -1.4980 6.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4182 -77.4658 -83.1395 -0.3790 5.2209 2.0368

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