GENERAL INFO

Title: 000029816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.590407825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9840 0.3846 1.1491 2.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2439 -82.3350 -86.1249 0.0882 -0.6532 1.4124

JOB |

Energies

Energy Value Units
SCF Done: -596.590426746 Eh
Zero-point correction 0.262368 Eh
Thermal correction to Energy 0.276590 Eh
Thermal correction to Enthalpy 0.277535 Eh
Thermal correction to Gibbs Free Energy 0.221133 Eh
Sum of electronic and zero-point Energies -596.328059 Eh
Sum of electronic and thermal Energies -596.313836 Eh
Sum of electronic and thermal Enthalpies -596.312892 Eh
Sum of electronic and thermal Free Energies -596.369293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9568 0.5127 -1.1461 2.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1525 -82.0454 -86.4475 -0.1149 -0.3903 -1.0114

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