GENERAL INFO

Title: 000293538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190492
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: -633.503319893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 1.7705 0.1519 1.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1287 -86.4177 -90.3313 -7.2287 -1.2981 -2.6907

JOB |

Energies

Energy Value Units
SCF Done: -633.503284840 Eh
Zero-point correction 0.250470 Eh
Thermal correction to Energy 0.263203 Eh
Thermal correction to Enthalpy 0.264147 Eh
Thermal correction to Gibbs Free Energy 0.210413 Eh
Sum of electronic and zero-point Energies -633.252815 Eh
Sum of electronic and thermal Energies -633.240082 Eh
Sum of electronic and thermal Enthalpies -633.239138 Eh
Sum of electronic and thermal Free Energies -633.292872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2380 -1.7426 -0.3948 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6696 -85.5073 -91.0954 7.4241 2.0874 -2.1575

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