GENERAL INFO

Title: 000143324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75706
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: -671.793292806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4498 1.8488 -0.5318 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2627 -89.1472 -90.2332 -8.1597 2.2547 -0.9089

JOB |

Energies

Energy Value Units
SCF Done: -671.793308974 Eh
Zero-point correction 0.265123 Eh
Thermal correction to Energy 0.282070 Eh
Thermal correction to Enthalpy 0.283014 Eh
Thermal correction to Gibbs Free Energy 0.220930 Eh
Sum of electronic and zero-point Energies -671.528186 Eh
Sum of electronic and thermal Energies -671.511239 Eh
Sum of electronic and thermal Enthalpies -671.510295 Eh
Sum of electronic and thermal Free Energies -671.572379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4348 -1.9490 -0.0460 3.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4043 -88.8912 -90.6369 8.4489 0.1274 -0.7687

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