GENERAL INFO

Title: 000138622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -557.424939153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0718 -3.5631 -1.1963 3.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3015 -77.6692 -82.3612 3.1973 0.3210 -2.0195

JOB |

Energies

Energy Value Units
SCF Done: -557.424926546 Eh
Zero-point correction 0.235159 Eh
Thermal correction to Energy 0.248413 Eh
Thermal correction to Enthalpy 0.249357 Eh
Thermal correction to Gibbs Free Energy 0.195468 Eh
Sum of electronic and zero-point Energies -557.189767 Eh
Sum of electronic and thermal Energies -557.176514 Eh
Sum of electronic and thermal Enthalpies -557.175570 Eh
Sum of electronic and thermal Free Energies -557.229458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0849 3.6113 -1.0410 3.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2988 -77.9102 -82.1921 2.5895 0.0660 2.2629

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