GENERAL INFO

Title: 000019569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15453
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: -671.771380990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2284 -0.4134 -0.6913 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3530 -88.5848 -91.5857 -2.7248 3.0478 -1.9546

JOB |

Energies

Energy Value Units
SCF Done: -671.771356843 Eh
Zero-point correction 0.268954 Eh
Thermal correction to Energy 0.283668 Eh
Thermal correction to Enthalpy 0.284613 Eh
Thermal correction to Gibbs Free Energy 0.226810 Eh
Sum of electronic and zero-point Energies -671.502402 Eh
Sum of electronic and thermal Energies -671.487688 Eh
Sum of electronic and thermal Enthalpies -671.486744 Eh
Sum of electronic and thermal Free Energies -671.544547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2332 -0.5099 -0.6061 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3158 -89.3233 -90.8466 -2.3760 3.3152 -2.3775

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