GENERAL INFO

Title: 000273804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.827437598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2542 4.7743 2.4180 6.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0286 -88.6670 -104.9865 2.1861 6.8504 2.8198

JOB |

Energies

Energy Value Units
SCF Done: -710.827424345 Eh
Zero-point correction 0.279730 Eh
Thermal correction to Energy 0.296676 Eh
Thermal correction to Enthalpy 0.297620 Eh
Thermal correction to Gibbs Free Energy 0.234316 Eh
Sum of electronic and zero-point Energies -710.547695 Eh
Sum of electronic and thermal Energies -710.530749 Eh
Sum of electronic and thermal Enthalpies -710.529804 Eh
Sum of electronic and thermal Free Energies -710.593108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3751 5.2101 -0.6739 6.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3880 -88.7685 -105.2498 -3.2072 5.3935 3.7731

Report data Creative Commons License
This HTML file Creative Commons License