GENERAL INFO

Title: 000140432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72716
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: -557.419390706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9743 -0.1712 -0.2079 3.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8040 -70.8242 -75.9423 -0.7343 -1.9539 -0.1500

JOB |

Energies

Energy Value Units
SCF Done: -557.419380167 Eh
Zero-point correction 0.233071 Eh
Thermal correction to Energy 0.246739 Eh
Thermal correction to Enthalpy 0.247683 Eh
Thermal correction to Gibbs Free Energy 0.192460 Eh
Sum of electronic and zero-point Energies -557.186309 Eh
Sum of electronic and thermal Energies -557.172641 Eh
Sum of electronic and thermal Enthalpies -557.171697 Eh
Sum of electronic and thermal Free Energies -557.226921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9714 0.0567 -0.3054 3.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0590 -70.7986 -76.0511 -0.0338 2.3637 -0.0773

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