GENERAL INFO

Title: 000236549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136329
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: -671.820252219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5221 0.8923 -1.2269 2.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1223 -84.3264 -91.0465 9.0823 3.5597 1.7827

JOB |

Energies

Energy Value Units
SCF Done: -671.820229097 Eh
Zero-point correction 0.267088 Eh
Thermal correction to Energy 0.282988 Eh
Thermal correction to Enthalpy 0.283932 Eh
Thermal correction to Gibbs Free Energy 0.222717 Eh
Sum of electronic and zero-point Energies -671.553141 Eh
Sum of electronic and thermal Energies -671.537241 Eh
Sum of electronic and thermal Enthalpies -671.536297 Eh
Sum of electronic and thermal Free Energies -671.597512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5294 -0.7671 -1.2949 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4250 -84.5200 -91.2691 9.1942 -2.8751 -1.2507

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