GENERAL INFO

Title: 000285416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179296
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: -671.796976736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1954 0.8852 -1.1994 1.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9969 -82.1508 -98.2924 2.6331 2.3560 -0.3877

JOB |

Energies

Energy Value Units
SCF Done: -671.796961821 Eh
Zero-point correction 0.267618 Eh
Thermal correction to Energy 0.283456 Eh
Thermal correction to Enthalpy 0.284401 Eh
Thermal correction to Gibbs Free Energy 0.221466 Eh
Sum of electronic and zero-point Energies -671.529344 Eh
Sum of electronic and thermal Energies -671.513505 Eh
Sum of electronic and thermal Enthalpies -671.512561 Eh
Sum of electronic and thermal Free Energies -671.575496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0995 -1.2729 -0.9060 1.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2661 -83.4000 -97.0794 1.9599 -3.1821 -3.6115

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