GENERAL INFO

Title: 000139682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.202101218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9817 3.7536 0.4671 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3772 -75.0088 -82.3046 3.7678 -0.8664 -0.6378

JOB |

Energies

Energy Value Units
SCF Done: -556.202094212 Eh
Zero-point correction 0.213128 Eh
Thermal correction to Energy 0.226079 Eh
Thermal correction to Enthalpy 0.227023 Eh
Thermal correction to Gibbs Free Energy 0.172450 Eh
Sum of electronic and zero-point Energies -555.988966 Eh
Sum of electronic and thermal Energies -555.976015 Eh
Sum of electronic and thermal Enthalpies -555.975071 Eh
Sum of electronic and thermal Free Energies -556.029644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8862 3.8759 0.1898 5.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7013 -75.2667 -82.1355 3.6246 -0.3302 -1.0960

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