GENERAL INFO

Title: 000179646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109962
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: -556.220342918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2424 0.7374 3.7640 4.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8814 -75.6053 -79.1870 -2.6841 -7.2000 -1.7503

JOB |

Energies

Energy Value Units
SCF Done: -556.220318200 Eh
Zero-point correction 0.215727 Eh
Thermal correction to Energy 0.227370 Eh
Thermal correction to Enthalpy 0.228314 Eh
Thermal correction to Gibbs Free Energy 0.176548 Eh
Sum of electronic and zero-point Energies -556.004591 Eh
Sum of electronic and thermal Energies -555.992949 Eh
Sum of electronic and thermal Enthalpies -555.992004 Eh
Sum of electronic and thermal Free Energies -556.043770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1981 -3.8424 -0.2319 4.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1645 -80.0234 -75.0716 7.1884 -0.3244 1.5859

Report data Creative Commons License
This HTML file Creative Commons License