GENERAL INFO

Title: 000170474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.465170217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6979 -2.9013 -0.2750 3.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5490 -74.2537 -86.1973 6.3883 -0.6970 0.6178

JOB |

Energies

Energy Value Units
SCF Done: -595.465255662 Eh
Zero-point correction 0.245718 Eh
Thermal correction to Energy 0.257510 Eh
Thermal correction to Enthalpy 0.258454 Eh
Thermal correction to Gibbs Free Energy 0.208519 Eh
Sum of electronic and zero-point Energies -595.219537 Eh
Sum of electronic and thermal Energies -595.207745 Eh
Sum of electronic and thermal Enthalpies -595.206801 Eh
Sum of electronic and thermal Free Energies -595.256736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4830 3.0860 -0.2867 3.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7359 -75.5542 -86.1993 7.1355 0.6661 -0.5086

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