GENERAL INFO

Title: 000285417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179297
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: -671.783707699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7300 0.2677 1.9359 2.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7956 -90.3025 -90.7661 0.6892 -0.8452 0.7471

JOB |

Energies

Energy Value Units
SCF Done: -671.783734267 Eh
Zero-point correction 0.267297 Eh
Thermal correction to Energy 0.282775 Eh
Thermal correction to Enthalpy 0.283720 Eh
Thermal correction to Gibbs Free Energy 0.223284 Eh
Sum of electronic and zero-point Energies -671.516437 Eh
Sum of electronic and thermal Energies -671.500959 Eh
Sum of electronic and thermal Enthalpies -671.500015 Eh
Sum of electronic and thermal Free Energies -671.560451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6636 0.3422 -1.9484 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0651 -90.8099 -90.1660 -0.8453 0.6782 0.7666

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