GENERAL INFO

Title: 000251828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154717
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: -671.770901428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3534 0.3297 0.1682 2.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5532 -89.5556 -90.2125 -0.7118 0.8199 -4.1925

JOB |

Energies

Energy Value Units
SCF Done: -671.770984330 Eh
Zero-point correction 0.269668 Eh
Thermal correction to Energy 0.284018 Eh
Thermal correction to Enthalpy 0.284962 Eh
Thermal correction to Gibbs Free Energy 0.228169 Eh
Sum of electronic and zero-point Energies -671.501317 Eh
Sum of electronic and thermal Energies -671.486967 Eh
Sum of electronic and thermal Enthalpies -671.486023 Eh
Sum of electronic and thermal Free Energies -671.542815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3590 -0.2165 -0.2517 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4368 -87.1894 -92.5877 0.7229 -0.7704 -3.2021

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