GENERAL INFO

Title: 000271457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.266286213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4735 -2.4905 1.0229 3.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8792 -79.9491 -85.4988 6.7156 -6.3966 2.4889

JOB |

Energies

Energy Value Units
SCF Done: -594.266303988 Eh
Zero-point correction 0.223055 Eh
Thermal correction to Energy 0.233984 Eh
Thermal correction to Enthalpy 0.234928 Eh
Thermal correction to Gibbs Free Energy 0.186322 Eh
Sum of electronic and zero-point Energies -594.043249 Eh
Sum of electronic and thermal Energies -594.032320 Eh
Sum of electronic and thermal Enthalpies -594.031376 Eh
Sum of electronic and thermal Free Energies -594.079982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5844 2.4163 1.0342 3.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4767 -80.5911 -85.5524 6.3463 6.2444 -2.7471

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