GENERAL INFO

Title: 000280266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176724
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: -671.833484577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1126 -2.9624 -0.0015 2.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7446 -88.4947 -92.6647 -2.2622 -0.0017 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -671.833481956 Eh
Zero-point correction 0.266897 Eh
Thermal correction to Energy 0.283290 Eh
Thermal correction to Enthalpy 0.284234 Eh
Thermal correction to Gibbs Free Energy 0.221422 Eh
Sum of electronic and zero-point Energies -671.566585 Eh
Sum of electronic and thermal Energies -671.550192 Eh
Sum of electronic and thermal Enthalpies -671.549248 Eh
Sum of electronic and thermal Free Energies -671.612060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 2.9635 -0.0015 2.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6865 -88.7553 -92.6646 -1.8457 0.0015 0.0043

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