GENERAL INFO

Title: 000238438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.800967110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 -0.8327 -1.7456 4.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7903 -87.3499 -87.7749 6.1757 3.0889 1.5485

JOB |

Energies

Energy Value Units
SCF Done: -671.800957935 Eh
Zero-point correction 0.267453 Eh
Thermal correction to Energy 0.283384 Eh
Thermal correction to Enthalpy 0.284328 Eh
Thermal correction to Gibbs Free Energy 0.220642 Eh
Sum of electronic and zero-point Energies -671.533505 Eh
Sum of electronic and thermal Energies -671.517574 Eh
Sum of electronic and thermal Enthalpies -671.516630 Eh
Sum of electronic and thermal Free Energies -671.580316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4869 1.0654 -1.7657 4.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4919 -86.9929 -88.5470 6.7982 -3.3050 -1.1733

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