GENERAL INFO

Title: 000221515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.521559469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6832 1.1369 0.0470 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7565 -85.2189 -92.3968 -11.0203 0.7639 -0.1945

JOB |

Energies

Energy Value Units
SCF Done: -633.521564840 Eh
Zero-point correction 0.246466 Eh
Thermal correction to Energy 0.260949 Eh
Thermal correction to Enthalpy 0.261893 Eh
Thermal correction to Gibbs Free Energy 0.205222 Eh
Sum of electronic and zero-point Energies -633.275099 Eh
Sum of electronic and thermal Energies -633.260616 Eh
Sum of electronic and thermal Enthalpies -633.259672 Eh
Sum of electronic and thermal Free Energies -633.316343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6898 1.1281 0.0004 2.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1311 -85.2045 -92.4228 11.2685 0.0130 -0.0022

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