GENERAL INFO

Title: 000038250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25023
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: -557.389229627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1743 -0.8411 -0.2110 0.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5786 -69.3930 -81.4523 10.2676 -2.7818 0.6098

JOB |

Energies

Energy Value Units
SCF Done: -557.389225666 Eh
Zero-point correction 0.237963 Eh
Thermal correction to Energy 0.250195 Eh
Thermal correction to Enthalpy 0.251140 Eh
Thermal correction to Gibbs Free Energy 0.200166 Eh
Sum of electronic and zero-point Energies -557.151262 Eh
Sum of electronic and thermal Energies -557.139030 Eh
Sum of electronic and thermal Enthalpies -557.138086 Eh
Sum of electronic and thermal Free Energies -557.189059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 0.8445 -0.2117 0.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0639 -69.9585 -81.4946 10.3266 2.6367 -0.7812

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